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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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-f28b3035/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BPA-f28b3035/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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -495.194600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.756232 (E_RNA) where: Base-Base interactions energy: -341.074 where: short stacking energy: -159.011 Base-Backbone interact. energy: 0.528 local terms energy: -162.210117 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -490.631609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.631609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.651891 (E_RNA) where: Base-Base interactions energy: -338.474 where: short stacking energy: -145.804 Base-Backbone interact. energy: 1.999 local terms energy: -160.177426 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 6.020 (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: 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -530.889517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.709873 (E_RNA) where: Base-Base interactions energy: -371.662 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.467 local terms energy: -162.581011 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 3.820 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -457.115840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.350532 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.324 local terms energy: -153.677016 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 11.235 (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: 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -505.161649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.558962 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -152.307 Base-Backbone interact. energy: -1.037 local terms energy: -162.862501 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 4.397 (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: 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -550.217743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.217743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573747 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -167.126 Base-Backbone interact. energy: 0.139 local terms energy: -173.449289 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 5.356 (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: 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -437.805084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.805084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.798487 (E_RNA) where: Base-Base interactions energy: -293.767 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.305 local terms energy: -150.726301 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 6.993 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -508.090243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.656974 (E_RNA) where: Base-Base interactions energy: -341.322 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.428 local terms energy: -170.906651 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -585.175897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469622 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.141 local terms energy: -193.537815 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.133 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -495.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.827672 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -155.181 Base-Backbone interact. energy: 0.514 local terms energy: -167.705102 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -518.079099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.079099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802098 (E_RNA) where: Base-Base interactions energy: -361.277 where: short stacking energy: -168.688 Base-Backbone interact. energy: -1.012 local terms energy: -162.512553 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -408.941504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.941504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.297946 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -125.080 Base-Backbone interact. energy: -2.087 local terms energy: -151.892917 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 13.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -585.309103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.309103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068535 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.381 local terms energy: -192.214498 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -570.168403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578851 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -164.567 Base-Backbone interact. energy: -1.284 local terms energy: -172.429324 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -481.332812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.332812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505972 (E_RNA) where: Base-Base interactions energy: -315.203 where: short stacking energy: -124.417 Base-Backbone interact. energy: 0.377 local terms energy: -173.680172 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 7.173 (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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -547.009525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.500126 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -157.834 Base-Backbone interact. energy: -1.046 local terms energy: -180.472329 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -401.236610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.236610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.369286 (E_RNA) where: Base-Base interactions energy: -267.147 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.342 local terms energy: -145.879727 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 12.133 (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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -673.147981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.147981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.891699 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -202.913 Base-Backbone interact. energy: 1.455 local terms energy: -215.147993 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 2.744 (S_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: 8 Temperature: 0.950000 Total energy: -665.053668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.053668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.322636 (E_RNA) where: Base-Base interactions energy: -460.552 where: short stacking energy: -196.731 Base-Backbone interact. energy: -0.045 local terms energy: -204.725505 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -586.120895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.903002 (E_RNA) where: Base-Base interactions energy: -396.302 where: short stacking energy: -166.756 Base-Backbone interact. energy: 1.003 local terms energy: -193.604499 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -574.563326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755267 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.153 local terms energy: -192.451127 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 6.192 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -564.986659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417425 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.161 local terms energy: -185.494749 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -42.399 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: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -449.941411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.941411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.286351 (E_RNA) where: Base-Base interactions energy: -292.374 where: short stacking energy: -124.625 Base-Backbone interact. energy: 0.438 local terms energy: -166.350231 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 8.345 (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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -440.872139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.872139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.062224 (E_RNA) where: Base-Base interactions energy: -290.706 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.588 local terms energy: -156.768080 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -659.775680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.775680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.652239 (E_RNA) where: Base-Base interactions energy: -455.448 where: short stacking energy: -208.118 Base-Backbone interact. energy: -1.062 local terms energy: -205.142488 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -52.941 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -666.921594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.921594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.208164 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -204.022 Base-Backbone interact. energy: -0.097 local terms energy: -218.012324 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -630.709903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.709903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.750572 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -184.530 Base-Backbone interact. energy: 1.418 local terms energy: -203.058314 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -586.835806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002363 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -177.618 Base-Backbone interact. energy: 0.129 local terms energy: -189.109081 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -590.223987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100498 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -182.490 Base-Backbone interact. energy: -1.367 local terms energy: -185.237653 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -583.522548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767011 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.709 local terms energy: -185.410768 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 2.244 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -482.404885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.404885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.685458 (E_RNA) where: Base-Base interactions energy: -333.134 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.379 local terms energy: -155.172994 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -447.464587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.251118 (E_RNA) where: Base-Base interactions energy: -290.257 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.667 local terms energy: -165.326494 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 8.787 (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: 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: -678.713790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.909328 (E_RNA) where: Base-Base interactions energy: -457.654 where: short stacking energy: -213.886 Base-Backbone interact. energy: -1.153 local terms energy: -220.102364 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -676.488790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.488790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.842762 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -204.505 Base-Backbone interact. energy: 1.440 local terms energy: -223.811018 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 2.354 (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: 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -612.266344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.057462 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -191.007 Base-Backbone interact. energy: -1.260 local terms energy: -189.306767 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 2.791 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -585.216074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214361 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.556 local terms energy: -180.470502 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -597.215387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707857 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -196.443 Base-Backbone interact. energy: -0.187 local terms energy: -188.185436 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 3.492 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -560.913190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934589 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.419 local terms energy: -181.024457 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 7.021 (S_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: 10 Temperature: 1.250000 Total energy: -576.064002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615173 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -177.723 Base-Backbone interact. energy: 0.757 local terms energy: -167.123085 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.281 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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -471.041031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.041031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.793108 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.324 local terms energy: -156.688800 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 9.752 (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: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -490.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.826445 (E_RNA) where: Base-Base interactions energy: -335.547 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.767 local terms energy: -156.512761 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -666.092480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.092480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.063658 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -201.301 Base-Backbone interact. energy: -1.418 local terms energy: -204.054442 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -47.429 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: 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -642.896111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.896111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442082 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -213.424 Base-Backbone interact. energy: 0.000 local terms energy: -204.997895 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -608.905378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.917304 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -180.186 Base-Backbone interact. energy: -1.393 local terms energy: -191.948456 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -585.544452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337970 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -187.000 Base-Backbone interact. energy: -0.813 local terms energy: -176.367772 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -609.585685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479879 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -188.883 Base-Backbone interact. energy: -0.645 local terms energy: -198.039059 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -601.068511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043690 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -177.808 Base-Backbone interact. energy: -1.967 local terms energy: -194.480713 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -625.194635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.194635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.634078 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -188.045 Base-Backbone interact. energy: -1.404 local terms energy: -186.881392 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -482.441108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.441108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.850323 (E_RNA) where: Base-Base interactions energy: -333.438 where: short stacking energy: -155.764 Base-Backbone interact. energy: 1.565 local terms energy: -159.977934 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 9.409 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -500.562160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.562160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859720 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -141.402 Base-Backbone interact. energy: 0.658 local terms energy: -152.040263 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -34.664 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: 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: -673.922200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.922200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.436994 (E_RNA) where: Base-Base interactions energy: -459.514 where: short stacking energy: -210.590 Base-Backbone interact. energy: -1.469 local terms energy: -213.453477 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -649.653840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.653840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.896609 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -208.371 Base-Backbone interact. energy: -0.971 local terms energy: -209.014952 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 2.243 (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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -616.360929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.360929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.554693 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -191.456 Base-Backbone interact. energy: -2.409 local terms energy: -202.739489 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 2.194 (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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -620.945393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.945393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.136709 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -191.590 Base-Backbone interact. energy: -0.182 local terms energy: -196.214357 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -570.183211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795439 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -187.532 Base-Backbone interact. energy: -0.358 local terms energy: -187.729309 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 1.612 (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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -627.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.953656 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -191.969 Base-Backbone interact. energy: -0.139 local terms energy: -190.696349 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -58.371 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -552.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390174 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.470 local terms energy: -169.604329 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -40.851 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -528.353224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539720 (E_RNA) where: Base-Base interactions energy: -362.613 where: short stacking energy: -159.436 Base-Backbone interact. energy: -2.022 local terms energy: -166.904162 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -458.108785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.108785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344541 (E_RNA) where: Base-Base interactions energy: -308.139 where: short stacking energy: -128.246 Base-Backbone interact. energy: 1.146 local terms energy: -157.351467 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 6.236 (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: 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: -675.202786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.202786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.398943 (E_RNA) where: Base-Base interactions energy: -467.907 where: short stacking energy: -210.784 Base-Backbone interact. energy: -0.872 local terms energy: -206.619917 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -656.614800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.614800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.448425 (E_RNA) where: Base-Base interactions energy: -451.990 where: short stacking energy: -205.163 Base-Backbone interact. energy: -0.450 local terms energy: -206.008403 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -618.408178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.408178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.273745 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -173.093 Base-Backbone interact. energy: -1.145 local terms energy: -198.863372 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 2.866 (S_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: 13 Temperature: 1.100000 Total energy: -622.300923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.300923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.765527 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -204.643 Base-Backbone interact. energy: -0.354 local terms energy: -201.762330 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -655.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.546974 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -204.987 Base-Backbone interact. energy: -0.534 local terms energy: -213.568959 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -61.946 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -543.968628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.968628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037588 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.902 local terms energy: -188.352844 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -576.087806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.087806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.739352 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -173.811 Base-Backbone interact. energy: -1.187 local terms energy: -185.758970 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -548.870304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445483 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.203 local terms energy: -169.761286 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -474.874994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.874994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.864738 (E_RNA) where: Base-Base interactions energy: -338.158 where: short stacking energy: -139.435 Base-Backbone interact. energy: 0.086 local terms energy: -142.793527 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -715.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.915445 (E_RNA) where: Base-Base interactions energy: -488.691 where: short stacking energy: -227.962 Base-Backbone interact. energy: -1.069 local terms energy: -226.154728 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -674.291293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.291293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.914053 (E_RNA) where: Base-Base interactions energy: -466.042 where: short stacking energy: -218.156 Base-Backbone interact. energy: 0.190 local terms energy: -209.062673 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -55.085 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -649.526188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.526188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.928574 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -202.271 Base-Backbone interact. energy: -0.181 local terms energy: -215.592839 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -619.911070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.911070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.323521 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -186.396 Base-Backbone interact. energy: -1.223 local terms energy: -193.805368 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -674.924847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.924847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.946370 (E_RNA) where: Base-Base interactions energy: -466.855 where: short stacking energy: -208.795 Base-Backbone interact. energy: 0.366 local terms energy: -208.457698 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -610.246304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.741533 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -196.835 Base-Backbone interact. energy: 0.953 local terms energy: -206.205363 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -578.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.044710 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -176.463 Base-Backbone interact. energy: 1.249 local terms energy: -186.594047 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -39.902 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -539.619331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.619331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555649 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -164.447 Base-Backbone interact. energy: -1.310 local terms energy: -180.899415 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 4.936 (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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -547.881397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937620 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.963 local terms energy: -165.778619 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -423.333697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.333697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951265 (E_RNA) where: Base-Base interactions energy: -288.568 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.209 local terms energy: -139.174000 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -22.686 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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -712.425333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.425333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.567452 (E_RNA) where: Base-Base interactions energy: -486.591 where: short stacking energy: -214.703 Base-Backbone interact. energy: -0.004 local terms energy: -225.972676 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -678.879977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.879977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.429270 (E_RNA) where: Base-Base interactions energy: -466.724 where: short stacking energy: -210.011 Base-Backbone interact. energy: -1.195 local terms energy: -211.510029 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -54.670 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -649.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.624098 (E_RNA) where: Base-Base interactions energy: -458.962 where: short stacking energy: -214.927 Base-Backbone interact. energy: 1.752 local terms energy: -194.414587 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -674.000827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.000827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.077492 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -199.782 Base-Backbone interact. energy: -0.543 local terms energy: -215.061853 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -633.487274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.487274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.579399 (E_RNA) where: Base-Base interactions energy: -453.453 where: short stacking energy: -205.327 Base-Backbone interact. energy: -0.366 local terms energy: -180.760581 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -634.195685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.195685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.802485 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -194.098 Base-Backbone interact. energy: -0.271 local terms energy: -194.150800 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -53.877 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -603.422504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782022 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -187.775 Base-Backbone interact. energy: 2.074 local terms energy: -192.725368 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -43.556 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -555.220890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009812 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.319 local terms energy: -177.769053 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 3.789 (S_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: 15 Temperature: 1.300000 Total energy: -512.155746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.094463 (E_RNA) where: Base-Base interactions energy: -342.035 where: short stacking energy: -147.796 Base-Backbone interact. energy: -1.082 local terms energy: -173.976867 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. 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: -458.670758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850319 (E_RNA) where: Base-Base interactions energy: -294.755 where: short stacking energy: -117.915 Base-Backbone interact. energy: -1.050 local terms energy: -168.045959 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -695.700645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.700645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.957430 (E_RNA) where: Base-Base interactions energy: -480.283 where: short stacking energy: -213.632 Base-Backbone interact. energy: -0.234 local terms energy: -215.439697 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -55.561 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -695.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.040781 (E_RNA) where: Base-Base interactions energy: -472.457 where: short stacking energy: -224.709 Base-Backbone interact. energy: -0.008 local terms energy: -223.575789 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -63.843 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -696.047346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.047346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.432962 (E_RNA) where: Base-Base interactions energy: -474.905 where: short stacking energy: -216.947 Base-Backbone interact. energy: -0.019 local terms energy: -221.508224 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -640.482645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.482645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.376526 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -205.638 Base-Backbone interact. energy: -1.071 local terms energy: -200.703501 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -629.554620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.447576 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -187.096 Base-Backbone interact. energy: -0.692 local terms energy: -201.169066 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -52.313 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -638.656085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.656085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.296204 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -205.720 Base-Backbone interact. energy: -0.336 local terms energy: -197.315428 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -54.884 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -594.860184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553029 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -172.779 Base-Backbone interact. energy: -0.305 local terms energy: -181.084818 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -583.807346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080731 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -184.549 Base-Backbone interact. energy: -0.200 local terms energy: -187.566918 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -545.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.286982 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.561 local terms energy: -169.873557 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -47.670 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -430.474608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.474608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.814364 (E_RNA) where: Base-Base interactions energy: -298.846 where: short stacking energy: -146.543 Base-Backbone interact. energy: 0.296 local terms energy: -147.264484 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 15.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -718.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.991982 (E_RNA) where: Base-Base interactions energy: -493.675 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.648 local terms energy: -224.669666 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -64.711 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -714.338412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.338412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.289904 (E_RNA) where: Base-Base interactions energy: -489.687 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.528 local terms energy: -225.074750 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -63.902 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -693.399898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.399898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.789164 (E_RNA) where: Base-Base interactions energy: -480.511 where: short stacking energy: -220.216 Base-Backbone interact. energy: -0.852 local terms energy: -212.426270 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -58.535 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: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -669.873379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.873379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.064906 (E_RNA) where: Base-Base interactions energy: -469.490 where: short stacking energy: -208.004 Base-Backbone interact. energy: -0.339 local terms energy: -200.235553 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -51.780 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -629.013619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.013619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.040668 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -211.064 Base-Backbone interact. energy: -0.125 local terms energy: -196.857087 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -56.739 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -666.547068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.547068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.733189 (E_RNA) where: Base-Base interactions energy: -467.961 where: short stacking energy: -206.195 Base-Backbone interact. energy: -0.724 local terms energy: -198.047865 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -60.139 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -557.066526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.066526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306102 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -176.069 Base-Backbone interact. energy: -1.796 local terms energy: -181.264317 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 5.240 (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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -553.912757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.912757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129907 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.602 local terms energy: -180.081212 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -547.218655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872570 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.445 local terms energy: -166.837033 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -396.234362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.234362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.463619 (E_RNA) where: Base-Base interactions energy: -278.873 where: short stacking energy: -120.639 Base-Backbone interact. energy: 1.092 local terms energy: -131.682592 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 13.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -727.014814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.014814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.083423 (E_RNA) where: Base-Base interactions energy: -509.957 where: short stacking energy: -229.688 Base-Backbone interact. energy: -0.633 local terms energy: -216.493988 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -716.333067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.333067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.589553 (E_RNA) where: Base-Base interactions energy: -491.820 where: short stacking energy: -235.406 Base-Backbone interact. energy: -0.867 local terms energy: -223.902508 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -696.302149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.302149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.676384 (E_RNA) where: Base-Base interactions energy: -475.866 where: short stacking energy: -224.200 Base-Backbone interact. energy: 0.090 local terms energy: -220.899735 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -62.815 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -669.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.566384 (E_RNA) where: Base-Base interactions energy: -474.340 where: short stacking energy: -198.533 Base-Backbone interact. energy: -0.552 local terms energy: -195.674095 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -53.286 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -678.155457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.155457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.474287 (E_RNA) where: Base-Base interactions energy: -466.121 where: short stacking energy: -201.183 Base-Backbone interact. energy: -0.645 local terms energy: -211.707674 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -643.294139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.294139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.077152 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -208.628 Base-Backbone interact. energy: -0.425 local terms energy: -200.259749 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -55.629 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: 18 Temperature: 1.200000 Total energy: -588.774692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015532 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -186.646 Base-Backbone interact. energy: -0.294 local terms energy: -184.241808 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.381 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -554.336071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269886 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -172.192 Base-Backbone interact. energy: -1.129 local terms energy: -172.418806 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -41.319 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -525.097455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.097455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.319259 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -148.418 Base-Backbone interact. energy: -1.723 local terms energy: -171.840023 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 3.222 (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: 18 Temperature: 1.350000 Total energy: -366.471752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.024940 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.472 local terms energy: -147.079417 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 17.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -712.202382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.202382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.310293 (E_RNA) where: Base-Base interactions energy: -470.662 where: short stacking energy: -223.988 Base-Backbone interact. energy: -0.137 local terms energy: -241.511546 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -65.220 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -703.596399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.596399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.098707 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -220.026 Base-Backbone interact. energy: 0.087 local terms energy: -223.072598 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -63.904 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: 19 Temperature: 1.000000 Total energy: -707.176971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.176971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.301781 (E_RNA) where: Base-Base interactions energy: -486.825 where: short stacking energy: -224.009 Base-Backbone interact. energy: -0.037 local terms energy: -221.439226 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -60.730 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -679.489069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.489069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270957 (E_RNA) where: Base-Base interactions energy: -476.460 where: short stacking energy: -211.755 Base-Backbone interact. energy: -1.311 local terms energy: -202.499579 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -56.680 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -660.714268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.714268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.188954 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -206.227 Base-Backbone interact. energy: 1.137 local terms energy: -194.137261 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -58.610 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: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -654.556455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.556455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.700427 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.130 local terms energy: -204.796699 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -59.571 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -589.107281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285067 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -183.765 Base-Backbone interact. energy: -0.905 local terms energy: -182.648097 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -557.202065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062213 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -163.426 Base-Backbone interact. energy: 2.534 local terms energy: -174.727890 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 6.860 (S_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: 19 Temperature: 1.300000 Total energy: -545.008030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.786957 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.313 local terms energy: -165.313400 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -431.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251952 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -130.152 Base-Backbone interact. energy: 0.663 local terms energy: -144.529908 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 11.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -717.591544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.591544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.989266 (E_RNA) where: Base-Base interactions energy: -496.311 where: short stacking energy: -220.004 Base-Backbone interact. energy: -1.110 local terms energy: -220.567976 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -704.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.046726 (E_RNA) where: Base-Base interactions energy: -477.626 where: short stacking energy: -219.066 Base-Backbone interact. energy: -0.352 local terms energy: -227.069439 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -678.814558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.814558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.488651 (E_RNA) where: Base-Base interactions energy: -462.760 where: short stacking energy: -209.412 Base-Backbone interact. energy: 0.354 local terms energy: -217.081960 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -679.478265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.478265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.770309 (E_RNA) where: Base-Base interactions energy: -467.808 where: short stacking energy: -209.400 Base-Backbone interact. energy: -0.247 local terms energy: -211.715643 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -667.893638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.893638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.452169 (E_RNA) where: Base-Base interactions energy: -475.240 where: short stacking energy: -198.745 Base-Backbone interact. energy: 1.974 local terms energy: -195.186292 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -56.669 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -657.679710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.679710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.009287 (E_RNA) where: Base-Base interactions energy: -467.182 where: short stacking energy: -222.219 Base-Backbone interact. energy: -0.886 local terms energy: -189.940965 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -583.714268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840484 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -190.287 Base-Backbone interact. energy: -0.286 local terms energy: -190.059900 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -572.940177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746178 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -177.511 Base-Backbone interact. energy: -0.289 local terms energy: -188.748776 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -44.312 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -600.862880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.084879 (E_RNA) where: Base-Base interactions energy: -407.352 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.751 local terms energy: -193.982104 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.111 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: 20 Temperature: 1.350000 Total energy: -466.126853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.126853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.811532 (E_RNA) where: Base-Base interactions energy: -323.237 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.621 local terms energy: -150.953632 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -699.885648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.885648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.144662 (E_RNA) where: Base-Base interactions energy: -488.013 where: short stacking energy: -217.099 Base-Backbone interact. energy: 0.182 local terms energy: -212.313887 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -56.192 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -711.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.249964 (E_RNA) where: Base-Base interactions energy: -491.047 where: short stacking energy: -232.086 Base-Backbone interact. energy: -0.605 local terms energy: -220.597680 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -672.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.166204 (E_RNA) where: Base-Base interactions energy: -471.545 where: short stacking energy: -218.882 Base-Backbone interact. energy: 0.837 local terms energy: -202.458174 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -661.670444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.670444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.092092 (E_RNA) where: Base-Base interactions energy: -458.777 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.195 local terms energy: -203.120151 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -55.328 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -658.646836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.646836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.264528 (E_RNA) where: Base-Base interactions energy: -461.862 where: short stacking energy: -197.660 Base-Backbone interact. energy: 1.211 local terms energy: -199.612904 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 1.618 (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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -664.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.761855 (E_RNA) where: Base-Base interactions energy: -456.995 where: short stacking energy: -216.359 Base-Backbone interact. energy: -0.249 local terms energy: -208.517968 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -61.317 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -571.200796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177096 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.349 local terms energy: -186.033733 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -614.143175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.143175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472056 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.079 local terms energy: -190.846220 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -560.638477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.285286 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -171.924 Base-Backbone interact. energy: -1.190 local terms energy: -184.100350 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -469.604762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.604762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.070126 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -141.986 Base-Backbone interact. energy: -2.126 local terms energy: -158.127268 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -708.234954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.234954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.567383 (E_RNA) where: Base-Base interactions energy: -490.392 where: short stacking energy: -217.979 Base-Backbone interact. energy: -0.375 local terms energy: -217.800379 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -705.739976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.739976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.887428 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -207.025 Base-Backbone interact. energy: -1.011 local terms energy: -224.171004 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -59.679 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -667.852363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.852363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.310065 (E_RNA) where: Base-Base interactions energy: -457.565 where: short stacking energy: -205.658 Base-Backbone interact. energy: -0.714 local terms energy: -210.031688 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -54.658 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -673.417159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.417159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.036790 (E_RNA) where: Base-Base interactions energy: -463.053 where: short stacking energy: -211.104 Base-Backbone interact. energy: -0.355 local terms energy: -210.628786 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -60.990 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -660.755217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.288681 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -204.511 Base-Backbone interact. energy: -0.041 local terms energy: -205.243051 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -648.544840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.551614 (E_RNA) where: Base-Base interactions energy: -452.968 where: short stacking energy: -200.826 Base-Backbone interact. energy: -0.379 local terms energy: -196.204824 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -48.300 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -620.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.604786 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -184.222 Base-Backbone interact. energy: -1.364 local terms energy: -194.916791 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -541.670828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732513 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -159.588 Base-Backbone interact. energy: -1.430 local terms energy: -171.906309 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 6.062 (S_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: 22 Temperature: 1.300000 Total energy: -540.982148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.081214 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -155.101 Base-Backbone interact. energy: 0.520 local terms energy: -158.513364 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -38.386 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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -461.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.408343 (E_RNA) where: Base-Base interactions energy: -300.662 where: short stacking energy: -120.754 Base-Backbone interact. energy: -1.319 local terms energy: -168.427127 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -701.926889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.926889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.114874 (E_RNA) where: Base-Base interactions energy: -474.965 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.472 local terms energy: -226.678538 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -695.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.166588 (E_RNA) where: Base-Base interactions energy: -472.450 where: short stacking energy: -217.009 Base-Backbone interact. energy: -0.003 local terms energy: -223.713333 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -57.863 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -694.438616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.438616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.606219 (E_RNA) where: Base-Base interactions energy: -479.455 where: short stacking energy: -215.965 Base-Backbone interact. energy: 0.272 local terms energy: -215.423239 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -61.706 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -682.878854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.878854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.173810 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -206.543 Base-Backbone interact. energy: -0.493 local terms energy: -208.531166 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -664.476321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.476321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.030158 (E_RNA) where: Base-Base interactions energy: -459.704 where: short stacking energy: -213.262 Base-Backbone interact. energy: -0.526 local terms energy: -204.800204 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -63.741 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -631.897278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.897278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.669126 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -206.896 Base-Backbone interact. energy: -0.300 local terms energy: -187.120821 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -57.066 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -625.105446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.105446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.443692 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -191.712 Base-Backbone interact. energy: -0.867 local terms energy: -192.606969 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -52.993 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -555.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481639 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -181.244 Base-Backbone interact. energy: -1.329 local terms energy: -177.900097 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -590.965489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396869 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -193.735 Base-Backbone interact. energy: -1.259 local terms energy: -172.549050 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -441.296073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.167639 (E_RNA) where: Base-Base interactions energy: -306.760 where: short stacking energy: -128.979 Base-Backbone interact. energy: 0.592 local terms energy: -140.999152 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -729.617226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.617226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.019326 (E_RNA) where: Base-Base interactions energy: -498.936 where: short stacking energy: -237.957 Base-Backbone interact. energy: -0.007 local terms energy: -231.076271 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -62.975 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -696.910215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.910215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.415023 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -228.274 Base-Backbone interact. energy: 2.524 local terms energy: -204.360567 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -58.801 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -679.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.237533 (E_RNA) where: Base-Base interactions energy: -466.231 where: short stacking energy: -209.261 Base-Backbone interact. energy: -0.519 local terms energy: -213.487749 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -60.410 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -687.445739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.445739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.735324 (E_RNA) where: Base-Base interactions energy: -474.921 where: short stacking energy: -217.552 Base-Backbone interact. energy: -0.306 local terms energy: -212.507857 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -62.191 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: 24 Temperature: 1.100000 Total energy: -649.308491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.308491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.706057 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -198.001 Base-Backbone interact. energy: 0.729 local terms energy: -209.147170 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -659.749547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.749547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.349327 (E_RNA) where: Base-Base interactions energy: -462.726 where: short stacking energy: -210.319 Base-Backbone interact. energy: 0.755 local terms energy: -198.378587 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -566.577038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.577038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195757 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -173.688 Base-Backbone interact. energy: -1.539 local terms energy: -173.221174 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -632.997903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.997903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.291069 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -201.029 Base-Backbone interact. energy: -1.313 local terms energy: -194.656532 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -602.837078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310834 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.377 local terms energy: -190.664245 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -51.688 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -514.210297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.210297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.527921 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.940 local terms energy: -152.921553 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -734.049840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.049840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.530439 (E_RNA) where: Base-Base interactions energy: -505.007 where: short stacking energy: -227.458 Base-Backbone interact. energy: -0.254 local terms energy: -229.269352 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -66.792 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -708.347493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.622347 (E_RNA) where: Base-Base interactions energy: -479.328 where: short stacking energy: -219.329 Base-Backbone interact. energy: -0.414 local terms energy: -228.880291 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -62.593 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: 25 Temperature: 1.000000 Total energy: -679.355072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.355072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.428657 (E_RNA) where: Base-Base interactions energy: -467.342 where: short stacking energy: -204.474 Base-Backbone interact. energy: -0.196 local terms energy: -211.891077 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -676.666137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.666137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.849607 (E_RNA) where: Base-Base interactions energy: -472.270 where: short stacking energy: -218.240 Base-Backbone interact. energy: -0.158 local terms energy: -204.420656 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -677.184524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.184524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.996550 (E_RNA) where: Base-Base interactions energy: -462.692 where: short stacking energy: -208.479 Base-Backbone interact. energy: -0.978 local terms energy: -214.326880 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -653.373710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.373710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.081578 (E_RNA) where: Base-Base interactions energy: -455.315 where: short stacking energy: -210.801 Base-Backbone interact. energy: 3.139 local terms energy: -201.905334 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -591.811409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304594 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -182.553 Base-Backbone interact. energy: -1.214 local terms energy: -195.423538 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 5.493 (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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -619.429550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.429550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.081480 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -187.055 Base-Backbone interact. energy: 0.945 local terms energy: -195.303888 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -577.232864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394459 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.896 local terms energy: -182.564967 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -530.939826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.939826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657911 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -155.923 Base-Backbone interact. energy: 0.014 local terms energy: -176.819167 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -715.294263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.294263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.664649 (E_RNA) where: Base-Base interactions energy: -499.925 where: short stacking energy: -224.984 Base-Backbone interact. energy: 0.825 local terms energy: -216.564518 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -61.906 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -711.777379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.777379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.852394 (E_RNA) where: Base-Base interactions energy: -488.792 where: short stacking energy: -212.993 Base-Backbone interact. energy: -0.302 local terms energy: -222.758163 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -66.998 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -678.052940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.052940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.751343 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -209.040 Base-Backbone interact. energy: 0.149 local terms energy: -223.325544 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -59.427 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -658.817528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.817528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.110293 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -209.117 Base-Backbone interact. energy: -0.970 local terms energy: -189.736362 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -58.538 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -654.115621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.115621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.648658 (E_RNA) where: Base-Base interactions energy: -452.142 where: short stacking energy: -194.501 Base-Backbone interact. energy: -1.102 local terms energy: -201.405450 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -655.167638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.167638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.625215 (E_RNA) where: Base-Base interactions energy: -454.059 where: short stacking energy: -193.318 Base-Backbone interact. energy: -0.126 local terms energy: -201.439727 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -56.490 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -632.160701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.768819 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -200.980 Base-Backbone interact. energy: -1.288 local terms energy: -175.529792 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -51.569 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -561.958414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083325 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.075 local terms energy: -188.386093 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 3.125 (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: 26 Temperature: 1.300000 Total energy: -579.071081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670149 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -183.363 Base-Backbone interact. energy: 2.780 local terms energy: -173.319303 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -523.264567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.054856 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -154.916 Base-Backbone interact. energy: -1.436 local terms energy: -150.113183 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -724.902790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.902790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.077236 (E_RNA) where: Base-Base interactions energy: -508.096 where: short stacking energy: -230.739 Base-Backbone interact. energy: -1.151 local terms energy: -216.830279 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -691.970252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.970252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.543377 (E_RNA) where: Base-Base interactions energy: -471.149 where: short stacking energy: -217.801 Base-Backbone interact. energy: -1.056 local terms energy: -220.338593 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -672.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.355370 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -211.628 Base-Backbone interact. energy: -2.380 local terms energy: -207.747689 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -677.785173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.785173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.799254 (E_RNA) where: Base-Base interactions energy: -452.029 where: short stacking energy: -214.414 Base-Backbone interact. energy: 0.896 local terms energy: -227.666327 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -57.022 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -653.404155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.404155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.619700 (E_RNA) where: Base-Base interactions energy: -461.069 where: short stacking energy: -199.640 Base-Backbone interact. energy: 0.322 local terms energy: -193.872106 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -653.983735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.983735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.005615 (E_RNA) where: Base-Base interactions energy: -449.340 where: short stacking energy: -209.729 Base-Backbone interact. energy: -0.393 local terms energy: -205.272686 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -652.218312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.218312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.171078 (E_RNA) where: Base-Base interactions energy: -454.338 where: short stacking energy: -207.465 Base-Backbone interact. energy: -0.675 local terms energy: -198.158052 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -621.891485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.891485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.425474 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -200.223 Base-Backbone interact. energy: -1.325 local terms energy: -176.953527 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.462 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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -546.517248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449264 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -168.412 Base-Backbone interact. energy: 0.690 local terms energy: -168.101796 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -47.337 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -539.296443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.013058 (E_RNA) where: Base-Base interactions energy: -387.265 where: short stacking energy: -168.615 Base-Backbone interact. energy: 0.895 local terms energy: -155.643748 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -732.983294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.983294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.417293 (E_RNA) where: Base-Base interactions energy: -500.785 where: short stacking energy: -235.577 Base-Backbone interact. energy: -0.816 local terms energy: -231.816512 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -63.139 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -713.742323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.742323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.223134 (E_RNA) where: Base-Base interactions energy: -483.833 where: short stacking energy: -216.768 Base-Backbone interact. energy: 0.461 local terms energy: -230.851407 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -62.475 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -693.186832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.186832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.375255 (E_RNA) where: Base-Base interactions energy: -469.601 where: short stacking energy: -210.163 Base-Backbone interact. energy: -0.093 local terms energy: -223.681548 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -63.264 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -668.704586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.704586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.106014 (E_RNA) where: Base-Base interactions energy: -455.893 where: short stacking energy: -210.381 Base-Backbone interact. energy: -0.472 local terms energy: -212.740865 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -60.409 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -666.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.300022 (E_RNA) where: Base-Base interactions energy: -466.080 where: short stacking energy: -210.445 Base-Backbone interact. energy: -0.691 local terms energy: -199.528296 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -636.990349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.990349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.655883 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -189.418 Base-Backbone interact. energy: -1.023 local terms energy: -196.889112 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.369 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -644.408173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.408173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.947890 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -201.390 Base-Backbone interact. energy: 1.383 local terms energy: -206.424860 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -600.863095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728339 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -176.211 Base-Backbone interact. energy: -0.939 local terms energy: -188.456509 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -54.869 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -575.240986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931987 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.286 local terms energy: -181.649957 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -505.292309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293062 (E_RNA) where: Base-Base interactions energy: -353.500 where: short stacking energy: -140.452 Base-Backbone interact. energy: -1.878 local terms energy: -151.914871 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -722.477815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.477815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.816622 (E_RNA) where: Base-Base interactions energy: -491.653 where: short stacking energy: -223.349 Base-Backbone interact. energy: -0.432 local terms energy: -230.731391 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -698.395594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.395594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.666804 (E_RNA) where: Base-Base interactions energy: -487.321 where: short stacking energy: -218.325 Base-Backbone interact. energy: -0.576 local terms energy: -210.769840 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -692.957163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.957163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.137233 (E_RNA) where: Base-Base interactions energy: -481.218 where: short stacking energy: -210.328 Base-Backbone interact. energy: -0.493 local terms energy: -211.426367 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -676.267752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.267752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.811111 (E_RNA) where: Base-Base interactions energy: -463.930 where: short stacking energy: -205.511 Base-Backbone interact. energy: -2.246 local terms energy: -210.635468 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -652.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520340 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -204.976 Base-Backbone interact. energy: -0.123 local terms energy: -206.058013 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -660.906734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.906734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.632262 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -209.565 Base-Backbone interact. energy: -0.301 local terms energy: -212.515309 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -56.201 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -628.211088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.211088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.585077 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -191.838 Base-Backbone interact. energy: -0.211 local terms energy: -205.274456 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -619.652314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.652314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.378009 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -194.601 Base-Backbone interact. energy: 1.304 local terms energy: -184.300728 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -53.677 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -545.705627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.960831 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -170.111 Base-Backbone interact. energy: -1.636 local terms energy: -178.612433 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 2.255 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -540.151308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788818 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -163.866 Base-Backbone interact. energy: -1.222 local terms energy: -177.075901 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -735.042706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.042706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.234461 (E_RNA) where: Base-Base interactions energy: -501.094 where: short stacking energy: -227.434 Base-Backbone interact. energy: 0.597 local terms energy: -234.736912 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -718.168050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.168050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.712286 (E_RNA) where: Base-Base interactions energy: -482.644 where: short stacking energy: -219.638 Base-Backbone interact. energy: 0.047 local terms energy: -236.115796 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -65.290 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -697.189212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.189212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.554097 (E_RNA) where: Base-Base interactions energy: -472.672 where: short stacking energy: -215.940 Base-Backbone interact. energy: -0.503 local terms energy: -224.379355 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -56.741 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -685.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.001455 (E_RNA) where: Base-Base interactions energy: -483.155 where: short stacking energy: -224.722 Base-Backbone interact. energy: -0.379 local terms energy: -202.467550 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -674.870808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.870808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.494051 (E_RNA) where: Base-Base interactions energy: -469.405 where: short stacking energy: -203.057 Base-Backbone interact. energy: -0.441 local terms energy: -205.647903 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -646.163562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.163562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.624768 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.605 local terms energy: -203.440511 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -623.479620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.479620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.255243 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -197.911 Base-Backbone interact. energy: -0.376 local terms energy: -183.115518 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -639.609119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.609119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.241293 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -195.290 Base-Backbone interact. energy: 0.966 local terms energy: -201.741543 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -531.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979819 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.226 local terms energy: -168.806510 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 5.020 (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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -525.804425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.804425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822952 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -141.782 Base-Backbone interact. energy: 1.102 local terms energy: -156.711913 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -717.597317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.597317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.860064 (E_RNA) where: Base-Base interactions energy: -480.613 where: short stacking energy: -224.721 Base-Backbone interact. energy: -0.020 local terms energy: -237.227677 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -721.271058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.271058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.515395 (E_RNA) where: Base-Base interactions energy: -501.151 where: short stacking energy: -224.833 Base-Backbone interact. energy: 1.351 local terms energy: -221.714834 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -64.157 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -684.970860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.970860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.423671 (E_RNA) where: Base-Base interactions energy: -464.105 where: short stacking energy: -216.300 Base-Backbone interact. energy: -1.151 local terms energy: -220.167377 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -58.705 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -686.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.742428 (E_RNA) where: Base-Base interactions energy: -477.911 where: short stacking energy: -218.171 Base-Backbone interact. energy: -0.021 local terms energy: -208.811211 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -688.089402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.431026 (E_RNA) where: Base-Base interactions energy: -483.005 where: short stacking energy: -209.076 Base-Backbone interact. energy: -0.450 local terms energy: -204.976212 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -639.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.979665 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -205.622 Base-Backbone interact. energy: 1.213 local terms energy: -207.235108 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -619.717226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.717226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.017007 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -196.689 Base-Backbone interact. energy: -1.954 local terms energy: -181.673164 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -53.872 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: 31 Temperature: 1.250000 Total energy: -549.413030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.447892 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -161.349 Base-Backbone interact. energy: 0.022 local terms energy: -167.028092 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -601.137133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836778 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -179.708 Base-Backbone interact. energy: -0.496 local terms energy: -178.682940 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -48.951 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -542.659322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.659322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833990 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.527 local terms energy: -161.695786 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -740.268674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.268674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.551191 (E_RNA) where: Base-Base interactions energy: -508.502 where: short stacking energy: -242.282 Base-Backbone interact. energy: -0.799 local terms energy: -231.249965 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -63.253 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -729.396886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.396886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.632591 (E_RNA) where: Base-Base interactions energy: -515.668 where: short stacking energy: -238.587 Base-Backbone interact. energy: -0.131 local terms energy: -213.833820 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -65.943 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -694.577251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.577251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.959187 (E_RNA) where: Base-Base interactions energy: -482.535 where: short stacking energy: -213.801 Base-Backbone interact. energy: 0.935 local terms energy: -213.358669 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -672.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.503012 (E_RNA) where: Base-Base interactions energy: -452.726 where: short stacking energy: -199.186 Base-Backbone interact. energy: -1.517 local terms energy: -218.260007 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -650.799537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.799537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.261411 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -201.625 Base-Backbone interact. energy: -1.582 local terms energy: -204.455896 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -58.903 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -662.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.024338 (E_RNA) where: Base-Base interactions energy: -461.590 where: short stacking energy: -206.093 Base-Backbone interact. energy: -1.101 local terms energy: -200.333732 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -61.637 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: 32 Temperature: 1.200000 Total energy: -619.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.575696 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -190.377 Base-Backbone interact. energy: 0.930 local terms energy: -187.689318 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -55.400 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -571.232345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.232345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151472 (E_RNA) where: Base-Base interactions energy: -405.279 where: short stacking energy: -167.683 Base-Backbone interact. energy: 0.479 local terms energy: -168.351320 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -609.211372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807765 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -194.582 Base-Backbone interact. energy: -0.449 local terms energy: -185.628366 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -534.522276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.522276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195916 (E_RNA) where: Base-Base interactions energy: -361.044 where: short stacking energy: -148.122 Base-Backbone interact. energy: -1.607 local terms energy: -176.544006 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -737.071489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.267406 (E_RNA) where: Base-Base interactions energy: -500.526 where: short stacking energy: -230.076 Base-Backbone interact. energy: -0.112 local terms energy: -236.628522 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -725.623980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.623980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.901671 (E_RNA) where: Base-Base interactions energy: -504.552 where: short stacking energy: -228.334 Base-Backbone interact. energy: -1.179 local terms energy: -220.171384 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -695.671308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.671308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.896748 (E_RNA) where: Base-Base interactions energy: -478.754 where: short stacking energy: -222.462 Base-Backbone interact. energy: 0.106 local terms energy: -217.248182 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -670.404363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.404363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.621362 (E_RNA) where: Base-Base interactions energy: -454.030 where: short stacking energy: -206.333 Base-Backbone interact. energy: 0.597 local terms energy: -217.187970 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -60.067 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -649.606782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.606782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.897133 (E_RNA) where: Base-Base interactions energy: -448.371 where: short stacking energy: -199.745 Base-Backbone interact. energy: -1.126 local terms energy: -200.400628 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -654.109401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.109401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.471533 (E_RNA) where: Base-Base interactions energy: -446.148 where: short stacking energy: -200.861 Base-Backbone interact. energy: -0.088 local terms energy: -208.235952 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -61.404 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: 33 Temperature: 1.200000 Total energy: -646.000065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.000065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.601372 (E_RNA) where: Base-Base interactions energy: -446.971 where: short stacking energy: -213.211 Base-Backbone interact. energy: -0.413 local terms energy: -199.217539 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -629.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.927494 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -182.403 Base-Backbone interact. energy: -0.184 local terms energy: -203.934880 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -547.151426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906672 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.365 local terms energy: -176.283469 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -568.874081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.874081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203357 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -175.872 Base-Backbone interact. energy: 0.917 local terms energy: -174.377819 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -43.927 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -736.993730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.993730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.340378 (E_RNA) where: Base-Base interactions energy: -499.327 where: short stacking energy: -235.159 Base-Backbone interact. energy: -1.346 local terms energy: -236.668119 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -720.832106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.043332 (E_RNA) where: Base-Base interactions energy: -495.133 where: short stacking energy: -225.667 Base-Backbone interact. energy: -1.744 local terms energy: -224.167113 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -63.294 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: 34 Temperature: 1.000000 Total energy: -682.505047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.505047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.485654 (E_RNA) where: Base-Base interactions energy: -472.327 where: short stacking energy: -213.164 Base-Backbone interact. energy: -0.364 local terms energy: -210.794398 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -57.206 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -670.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.293775 (E_RNA) where: Base-Base interactions energy: -450.938 where: short stacking energy: -202.101 Base-Backbone interact. energy: -0.012 local terms energy: -220.343435 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -58.170 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -676.580904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.580904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.870020 (E_RNA) where: Base-Base interactions energy: -469.394 where: short stacking energy: -210.195 Base-Backbone interact. energy: -0.049 local terms energy: -207.426237 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -59.206 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -649.206227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.206227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.388009 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -195.421 Base-Backbone interact. energy: 0.395 local terms energy: -212.747900 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -62.726 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -626.285771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.285771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.778147 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -199.047 Base-Backbone interact. energy: -1.369 local terms energy: -191.580616 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -59.606 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -603.154080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711622 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.662 local terms energy: -180.595618 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -588.113570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632728 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -179.983 Base-Backbone interact. energy: -0.583 local terms energy: -189.978895 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -51.094 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -548.323391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910580 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.931 local terms energy: -167.274138 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -737.762621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.762621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.120758 (E_RNA) where: Base-Base interactions energy: -498.500 where: short stacking energy: -238.497 Base-Backbone interact. energy: -0.295 local terms energy: -239.325087 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -70.018 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -707.379640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.379640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.429016 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -220.343 Base-Backbone interact. energy: 0.349 local terms energy: -226.792446 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -720.024478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.024478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.280901 (E_RNA) where: Base-Base interactions energy: -500.477 where: short stacking energy: -238.715 Base-Backbone interact. energy: -0.872 local terms energy: -218.932057 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -61.744 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -696.608956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.608956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.925584 (E_RNA) where: Base-Base interactions energy: -480.855 where: short stacking energy: -220.517 Base-Backbone interact. energy: -1.390 local terms energy: -214.680129 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -664.215217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.215217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.414978 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -203.087 Base-Backbone interact. energy: -0.726 local terms energy: -213.054499 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -59.643 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -642.765534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.765534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.114816 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -201.207 Base-Backbone interact. energy: -0.743 local terms energy: -204.672851 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -61.936 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -622.494201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.494201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.794936 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -204.679 Base-Backbone interact. energy: -0.539 local terms energy: -181.551552 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -603.421496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779643 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -180.176 Base-Backbone interact. energy: -1.257 local terms energy: -178.741996 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -55.079 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -578.270728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203178 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -164.705 Base-Backbone interact. energy: -1.582 local terms energy: -186.601391 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -45.108 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -536.664857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324404 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.414 local terms energy: -156.872861 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -729.890712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.890712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.291843 (E_RNA) where: Base-Base interactions energy: -497.020 where: short stacking energy: -233.916 Base-Backbone interact. energy: -0.408 local terms energy: -232.863561 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -68.275 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -698.153789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.153789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.317812 (E_RNA) where: Base-Base interactions energy: -479.539 where: short stacking energy: -238.311 Base-Backbone interact. energy: -0.135 local terms energy: -218.643872 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -682.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.295638 (E_RNA) where: Base-Base interactions energy: -466.570 where: short stacking energy: -215.832 Base-Backbone interact. energy: -0.548 local terms energy: -217.177523 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -682.774959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.774959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.184038 (E_RNA) where: Base-Base interactions energy: -469.954 where: short stacking energy: -205.503 Base-Backbone interact. energy: -1.187 local terms energy: -212.043824 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -60.681 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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -651.568501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.568501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.755141 (E_RNA) where: Base-Base interactions energy: -460.563 where: short stacking energy: -189.152 Base-Backbone interact. energy: -0.346 local terms energy: -191.845343 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -55.435 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -658.539938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.539938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.016523 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.743 local terms energy: -214.954105 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -610.584379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.584379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.846070 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.563 local terms energy: -203.775796 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -52.546 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -609.561172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537409 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.394 local terms energy: -191.266091 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -567.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435445 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.118 local terms energy: -162.560659 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -557.695974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905311 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -164.644 Base-Backbone interact. energy: 2.943 local terms energy: -166.070676 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -730.121161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.121161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.499005 (E_RNA) where: Base-Base interactions energy: -491.271 where: short stacking energy: -219.628 Base-Backbone interact. energy: -0.381 local terms energy: -238.846813 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -63.769 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -724.775164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.775164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.040703 (E_RNA) where: Base-Base interactions energy: -504.351 where: short stacking energy: -246.003 Base-Backbone interact. energy: -0.006 local terms energy: -220.683995 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -64.006 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -698.456546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.456546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.706001 (E_RNA) where: Base-Base interactions energy: -478.421 where: short stacking energy: -216.869 Base-Backbone interact. energy: -0.363 local terms energy: -219.921332 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -698.970833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.970833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.313721 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -217.410 Base-Backbone interact. energy: -0.316 local terms energy: -216.618192 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -63.260 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -655.561897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.561897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.651874 (E_RNA) where: Base-Base interactions energy: -461.623 where: short stacking energy: -202.873 Base-Backbone interact. energy: -0.219 local terms energy: -193.809696 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -658.130971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.130971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.259784 (E_RNA) where: Base-Base interactions energy: -460.459 where: short stacking energy: -207.897 Base-Backbone interact. energy: -0.555 local terms energy: -197.245466 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -56.015 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: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -604.836131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876312 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.540 local terms energy: -197.417505 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.165 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -610.195546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.790596 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -187.144 Base-Backbone interact. energy: -1.222 local terms energy: -186.247505 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -532.215535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099319 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -162.569 Base-Backbone interact. energy: 1.189 local terms energy: -172.371989 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -523.866606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.866606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311050 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -156.437 Base-Backbone interact. energy: -1.224 local terms energy: -154.799023 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -741.180583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.180583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.303083 (E_RNA) where: Base-Base interactions energy: -501.346 where: short stacking energy: -225.507 Base-Backbone interact. energy: -1.118 local terms energy: -238.838988 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -68.719 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -724.614558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.614558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.003530 (E_RNA) where: Base-Base interactions energy: -490.878 where: short stacking energy: -227.474 Base-Backbone interact. energy: -1.218 local terms energy: -232.907419 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -686.815365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.815365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.379997 (E_RNA) where: Base-Base interactions energy: -479.356 where: short stacking energy: -221.795 Base-Backbone interact. energy: -0.295 local terms energy: -207.728444 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -683.051079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.051079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.385860 (E_RNA) where: Base-Base interactions energy: -482.279 where: short stacking energy: -208.532 Base-Backbone interact. energy: -0.781 local terms energy: -200.326392 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -663.975334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.975334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.168916 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -191.764 Base-Backbone interact. energy: 1.206 local terms energy: -217.890685 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -656.132571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.132571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.422998 (E_RNA) where: Base-Base interactions energy: -460.225 where: short stacking energy: -200.865 Base-Backbone interact. energy: 2.235 local terms energy: -198.433135 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -624.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585482 (E_RNA) where: Base-Base interactions energy: -445.098 where: short stacking energy: -194.518 Base-Backbone interact. energy: 0.094 local terms energy: -180.581577 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -57.535 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: -615.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.439440 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.332 local terms energy: -197.785433 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -53.917 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -549.625035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964601 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.227 local terms energy: -158.059505 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -522.739699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.815989 (E_RNA) where: Base-Base interactions energy: -352.329 where: short stacking energy: -153.838 Base-Backbone interact. energy: -1.021 local terms energy: -175.466396 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -729.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.769703 (E_RNA) where: Base-Base interactions energy: -497.253 where: short stacking energy: -244.222 Base-Backbone interact. energy: -0.585 local terms energy: -231.931874 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -709.699963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.699963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.147189 (E_RNA) where: Base-Base interactions energy: -476.457 where: short stacking energy: -200.189 Base-Backbone interact. energy: -1.372 local terms energy: -232.318532 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -62.366 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -696.594318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.594318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.415582 (E_RNA) where: Base-Base interactions energy: -488.538 where: short stacking energy: -223.787 Base-Backbone interact. energy: -0.770 local terms energy: -208.107754 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -686.216699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.216699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.307809 (E_RNA) where: Base-Base interactions energy: -480.340 where: short stacking energy: -220.689 Base-Backbone interact. energy: 4.216 local terms energy: -210.183895 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -65.342 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -675.701011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.701011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.866214 (E_RNA) where: Base-Base interactions energy: -480.678 where: short stacking energy: -218.378 Base-Backbone interact. energy: -0.255 local terms energy: -194.933344 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -641.532558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.532558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.401853 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -204.755 Base-Backbone interact. energy: -0.592 local terms energy: -200.825916 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -56.741 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -618.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.855385 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -185.116 Base-Backbone interact. energy: -0.074 local terms energy: -201.117374 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -608.578399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.453028 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -187.385 Base-Backbone interact. energy: -0.359 local terms energy: -179.314184 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.843 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -602.554113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295018 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.300 local terms energy: -184.179500 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -580.330694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816947 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -181.133 Base-Backbone interact. energy: -1.069 local terms energy: -180.963589 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -732.762721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.762721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.957445 (E_RNA) where: Base-Base interactions energy: -508.792 where: short stacking energy: -230.778 Base-Backbone interact. energy: -0.612 local terms energy: -223.553798 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -64.881 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -729.365935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.365935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.577742 (E_RNA) where: Base-Base interactions energy: -499.852 where: short stacking energy: -231.826 Base-Backbone interact. energy: 2.038 local terms energy: -231.763536 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -62.829 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -708.865517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.865517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.306745 (E_RNA) where: Base-Base interactions energy: -478.918 where: short stacking energy: -220.488 Base-Backbone interact. energy: -0.595 local terms energy: -229.793920 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -60.473 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -678.062673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.646432 (E_RNA) where: Base-Base interactions energy: -456.899 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.208 local terms energy: -221.539421 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -639.369957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.369957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.299562 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -192.135 Base-Backbone interact. energy: -0.151 local terms energy: -195.793913 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -52.673 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -640.320854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.320854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.120435 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -206.888 Base-Backbone interact. energy: -0.210 local terms energy: -201.491962 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -59.237 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -615.424404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.862684 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -192.979 Base-Backbone interact. energy: -0.715 local terms energy: -192.113918 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -604.676246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698908 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -186.880 Base-Backbone interact. energy: 1.051 local terms energy: -178.862232 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -562.548367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618906 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -176.538 Base-Backbone interact. energy: 0.856 local terms energy: -174.639955 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -50.815 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -546.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980455 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -157.431 Base-Backbone interact. energy: 0.489 local terms energy: -157.015855 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -717.649099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.649099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820949 (E_RNA) where: Base-Base interactions energy: -492.495 where: short stacking energy: -225.678 Base-Backbone interact. energy: -0.681 local terms energy: -224.644695 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -712.175396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.175396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.255888 (E_RNA) where: Base-Base interactions energy: -497.499 where: short stacking energy: -239.109 Base-Backbone interact. energy: -0.506 local terms energy: -214.250922 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -697.302654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.302654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.070260 (E_RNA) where: Base-Base interactions energy: -481.388 where: short stacking energy: -226.104 Base-Backbone interact. energy: -0.238 local terms energy: -216.444484 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -59.438 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: 41 Temperature: 1.050000 Total energy: -661.466687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.466687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.103463 (E_RNA) where: Base-Base interactions energy: -448.328 where: short stacking energy: -202.482 Base-Backbone interact. energy: -0.874 local terms energy: -212.901253 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -63.533 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: 41 Temperature: 1.100000 Total energy: -672.466545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.466545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.642625 (E_RNA) where: Base-Base interactions energy: -455.448 where: short stacking energy: -206.530 Base-Backbone interact. energy: -0.802 local terms energy: -216.393244 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -64.016 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -634.007655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.007655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.015123 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -191.335 Base-Backbone interact. energy: -1.062 local terms energy: -198.914749 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -56.841 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -639.807888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.807888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.379397 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -185.147 Base-Backbone interact. energy: -0.386 local terms energy: -206.834680 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -619.629008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.629008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844598 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -196.965 Base-Backbone interact. energy: 0.060 local terms energy: -187.472246 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -551.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779325 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -180.148 Base-Backbone interact. energy: -0.344 local terms energy: -176.236675 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 8.231 (S_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: 41 Temperature: 1.350000 Total energy: -570.136281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630351 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -174.438 Base-Backbone interact. energy: -1.104 local terms energy: -173.681972 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -727.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.408941 (E_RNA) where: Base-Base interactions energy: -510.510 where: short stacking energy: -231.825 Base-Backbone interact. energy: 0.692 local terms energy: -218.591406 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -711.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.279935 (E_RNA) where: Base-Base interactions energy: -493.486 where: short stacking energy: -221.055 Base-Backbone interact. energy: -1.109 local terms energy: -216.685215 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -695.635841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.635841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.859084 (E_RNA) where: Base-Base interactions energy: -470.638 where: short stacking energy: -216.352 Base-Backbone interact. energy: -0.291 local terms energy: -224.930685 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -675.648281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.648281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.844145 (E_RNA) where: Base-Base interactions energy: -473.608 where: short stacking energy: -219.426 Base-Backbone interact. energy: -0.258 local terms energy: -201.978246 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -644.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.750001 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -207.517 Base-Backbone interact. energy: 2.665 local terms energy: -202.040561 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -640.534553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.534553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006899 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -191.137 Base-Backbone interact. energy: -0.530 local terms energy: -207.988665 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -622.803426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.803426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.032614 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -197.913 Base-Backbone interact. energy: -0.067 local terms energy: -200.438376 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -606.147709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829138 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -197.857 Base-Backbone interact. energy: -0.360 local terms energy: -175.219237 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -554.353554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.353554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.419527 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.814 local terms energy: -166.710746 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 2.066 (S_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: 42 Temperature: 1.350000 Total energy: -569.112970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276273 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.674 local terms energy: -182.653848 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 2.163 (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: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -735.577626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.577626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.028555 (E_RNA) where: Base-Base interactions energy: -508.847 where: short stacking energy: -241.432 Base-Backbone interact. energy: -0.107 local terms energy: -227.074951 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -716.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986115 (E_RNA) where: Base-Base interactions energy: -495.004 where: short stacking energy: -231.951 Base-Backbone interact. energy: -0.059 local terms energy: -221.923557 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -695.108347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.108347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.330150 (E_RNA) where: Base-Base interactions energy: -485.052 where: short stacking energy: -224.749 Base-Backbone interact. energy: -1.037 local terms energy: -209.240590 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -64.058 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -656.510680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.510680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.304995 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.760 local terms energy: -211.778061 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -56.211 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -658.010802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.010802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.404127 (E_RNA) where: Base-Base interactions energy: -447.712 where: short stacking energy: -190.535 Base-Backbone interact. energy: -0.471 local terms energy: -210.220337 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -56.558 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -631.226968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.264660 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -195.325 Base-Backbone interact. energy: -0.720 local terms energy: -200.346076 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -637.565889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.565889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547986 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -191.854 Base-Backbone interact. energy: 0.539 local terms energy: -200.198274 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -620.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.395893 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -194.355 Base-Backbone interact. energy: 0.497 local terms energy: -178.332276 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -572.546314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975767 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.424 local terms energy: -181.392791 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -543.073961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860622 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.357 local terms energy: -155.223017 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -37.187 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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -731.474319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.474319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.731960 (E_RNA) where: Base-Base interactions energy: -505.416 where: short stacking energy: -240.153 Base-Backbone interact. energy: -0.734 local terms energy: -225.581886 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -66.287 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: 44 Temperature: 0.950000 Total energy: -717.755480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.755480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.983444 (E_RNA) where: Base-Base interactions energy: -495.632 where: short stacking energy: -218.542 Base-Backbone interact. energy: -1.236 local terms energy: -221.115529 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -687.560108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.560108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.662797 (E_RNA) where: Base-Base interactions energy: -479.143 where: short stacking energy: -205.639 Base-Backbone interact. energy: -0.839 local terms energy: -207.680798 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -675.473376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.473376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.851660 (E_RNA) where: Base-Base interactions energy: -467.226 where: short stacking energy: -209.103 Base-Backbone interact. energy: -0.800 local terms energy: -207.825540 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -59.986 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -675.759649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.759649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.215538 (E_RNA) where: Base-Base interactions energy: -463.618 where: short stacking energy: -216.326 Base-Backbone interact. energy: 1.239 local terms energy: -213.837204 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -624.106411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.106411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598199 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -193.727 Base-Backbone interact. energy: -0.205 local terms energy: -194.671257 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -57.208 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -627.323142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.323142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.939830 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -181.700 Base-Backbone interact. energy: 1.126 local terms energy: -209.378423 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -53.286 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -611.732367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969296 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -188.770 Base-Backbone interact. energy: -0.321 local terms energy: -182.959007 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -562.971485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442614 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.952 local terms energy: -155.788224 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.191 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -560.475856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087812 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.942 local terms energy: -176.648824 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -721.998637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.998637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.239365 (E_RNA) where: Base-Base interactions energy: -494.780 where: short stacking energy: -235.179 Base-Backbone interact. energy: -1.148 local terms energy: -226.311069 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -689.833553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.833553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.470326 (E_RNA) where: Base-Base interactions energy: -477.055 where: short stacking energy: -225.604 Base-Backbone interact. energy: -0.548 local terms energy: -212.867265 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -702.969322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.969322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.393763 (E_RNA) where: Base-Base interactions energy: -487.667 where: short stacking energy: -224.969 Base-Backbone interact. energy: 0.768 local terms energy: -216.494347 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -679.580572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.580572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.861035 (E_RNA) where: Base-Base interactions energy: -467.303 where: short stacking energy: -216.505 Base-Backbone interact. energy: -0.378 local terms energy: -213.180807 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -63.826 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -649.669959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.669959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.309119 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -199.587 Base-Backbone interact. energy: -1.020 local terms energy: -208.581158 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -630.893212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.893212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.452300 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -188.482 Base-Backbone interact. energy: -1.460 local terms energy: -195.960326 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -634.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.104005 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -188.340 Base-Backbone interact. energy: -2.061 local terms energy: -201.103068 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.435 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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -630.338129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.338129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.227778 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -192.302 Base-Backbone interact. energy: -0.017 local terms energy: -209.323587 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -57.251 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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -556.140111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768468 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -167.760 Base-Backbone interact. energy: 0.017 local terms energy: -151.895075 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -575.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680500 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.359 local terms energy: -185.340920 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -738.145118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.340432 (E_RNA) where: Base-Base interactions energy: -506.497 where: short stacking energy: -248.526 Base-Backbone interact. energy: -1.243 local terms energy: -230.601109 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -68.961 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -701.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.559247 (E_RNA) where: Base-Base interactions energy: -494.999 where: short stacking energy: -230.493 Base-Backbone interact. energy: -1.245 local terms energy: -205.315468 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -60.580 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -688.419877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.419877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.617169 (E_RNA) where: Base-Base interactions energy: -469.658 where: short stacking energy: -208.699 Base-Backbone interact. energy: -0.653 local terms energy: -219.306160 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -683.549453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.549453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.817130 (E_RNA) where: Base-Base interactions energy: -478.385 where: short stacking energy: -225.782 Base-Backbone interact. energy: -0.026 local terms energy: -205.406461 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -650.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.320005 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -204.184 Base-Backbone interact. energy: 0.160 local terms energy: -202.720286 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -58.595 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -632.694049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.694049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.161502 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.375 local terms energy: -205.648047 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -636.172175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.172175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.822744 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.541 local terms energy: -197.700100 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -59.471 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -613.472677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.106413 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -184.474 Base-Backbone interact. energy: -1.744 local terms energy: -186.019573 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -57.263 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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -571.083912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156855 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.057 local terms energy: -174.952747 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -46.007 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -562.149808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100715 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.773 local terms energy: -163.745141 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -725.993122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.993122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.186995 (E_RNA) where: Base-Base interactions energy: -504.028 where: short stacking energy: -218.085 Base-Backbone interact. energy: -1.112 local terms energy: -221.046823 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -711.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.842694 (E_RNA) where: Base-Base interactions energy: -487.840 where: short stacking energy: -230.809 Base-Backbone interact. energy: 0.629 local terms energy: -224.632403 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -686.582262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.582262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.343824 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -217.701 Base-Backbone interact. energy: -1.119 local terms energy: -212.673588 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -660.122706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.122706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.580873 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -209.134 Base-Backbone interact. energy: 1.696 local terms energy: -216.049137 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -61.351 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -669.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.590214 (E_RNA) where: Base-Base interactions energy: -459.519 where: short stacking energy: -206.864 Base-Backbone interact. energy: -0.128 local terms energy: -210.942970 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -644.879621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.578398 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -198.892 Base-Backbone interact. energy: -0.459 local terms energy: -207.263520 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -618.388435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.388435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.819186 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -196.480 Base-Backbone interact. energy: -0.099 local terms energy: -185.687117 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -51.092 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -561.751424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985625 (E_RNA) where: Base-Base interactions energy: -401.096 where: short stacking energy: -167.700 Base-Backbone interact. energy: 0.385 local terms energy: -161.275493 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -44.526 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -595.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.279686 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -179.807 Base-Backbone interact. energy: -2.350 local terms energy: -186.581862 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -553.705382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.931847 (E_RNA) where: Base-Base interactions energy: -395.452 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.798 local terms energy: -157.681832 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -45.920 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -716.703947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.703947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.950283 (E_RNA) where: Base-Base interactions energy: -497.190 where: short stacking energy: -226.474 Base-Backbone interact. energy: -0.107 local terms energy: -219.653281 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -64.047 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -714.777397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.777397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.879315 (E_RNA) where: Base-Base interactions energy: -481.995 where: short stacking energy: -217.377 Base-Backbone interact. energy: -0.739 local terms energy: -232.146156 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -680.545908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.545908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.885019 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -218.487 Base-Backbone interact. energy: -1.046 local terms energy: -194.787747 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -55.706 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -668.465733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.465733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.607127 (E_RNA) where: Base-Base interactions energy: -467.645 where: short stacking energy: -197.529 Base-Backbone interact. energy: -0.571 local terms energy: -200.391348 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -53.149 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -663.484569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.898608 (E_RNA) where: Base-Base interactions energy: -460.948 where: short stacking energy: -208.787 Base-Backbone interact. energy: -0.504 local terms energy: -202.446145 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -640.286856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.286856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.888298 (E_RNA) where: Base-Base interactions energy: -449.695 where: short stacking energy: -209.015 Base-Backbone interact. energy: -0.142 local terms energy: -191.051541 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -627.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.687969 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -188.225 Base-Backbone interact. energy: -0.053 local terms energy: -196.348457 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -54.180 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: 48 Temperature: 1.250000 Total energy: -570.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533794 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -160.266 Base-Backbone interact. energy: 1.083 local terms energy: -184.054647 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -44.439 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -558.454168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989465 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -175.342 Base-Backbone interact. energy: -1.377 local terms energy: -158.134524 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -590.664401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924467 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -170.224 Base-Backbone interact. energy: 1.103 local terms energy: -185.083698 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -53.245 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -722.473263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.473263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.860355 (E_RNA) where: Base-Base interactions energy: -491.723 where: short stacking energy: -220.502 Base-Backbone interact. energy: 1.539 local terms energy: -232.676219 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -65.307 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -706.215667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.215667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.674225 (E_RNA) where: Base-Base interactions energy: -485.092 where: short stacking energy: -224.464 Base-Backbone interact. energy: -0.128 local terms energy: -221.453562 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -63.235 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: 49 Temperature: 1.000000 Total energy: -695.069170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.069170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.250736 (E_RNA) where: Base-Base interactions energy: -471.638 where: short stacking energy: -222.224 Base-Backbone interact. energy: -0.661 local terms energy: -222.952048 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -69.632 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -695.129424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.129424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.533053 (E_RNA) where: Base-Base interactions energy: -486.949 where: short stacking energy: -214.711 Base-Backbone interact. energy: -0.873 local terms energy: -207.711445 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -58.581 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -692.051211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.051211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.371879 (E_RNA) where: Base-Base interactions energy: -482.294 where: short stacking energy: -213.778 Base-Backbone interact. energy: 2.580 local terms energy: -212.657662 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -58.506 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -635.912772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.912772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.849532 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -186.122 Base-Backbone interact. energy: -0.322 local terms energy: -201.481130 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -645.437407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.437407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.520447 (E_RNA) where: Base-Base interactions energy: -445.917 where: short stacking energy: -203.931 Base-Backbone interact. energy: -0.164 local terms energy: -200.439555 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -62.865 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -588.321627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732739 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -185.013 Base-Backbone interact. energy: -0.308 local terms energy: -173.404197 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -562.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199661 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.317 local terms energy: -177.327641 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -567.121783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902883 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -170.786 Base-Backbone interact. energy: 0.812 local terms energy: -171.802587 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -721.046211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.046211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.638699 (E_RNA) where: Base-Base interactions energy: -496.003 where: short stacking energy: -224.499 Base-Backbone interact. energy: -0.130 local terms energy: -225.506143 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -64.142 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: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -705.766515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.766515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.142781 (E_RNA) where: Base-Base interactions energy: -485.033 where: short stacking energy: -233.703 Base-Backbone interact. energy: -0.169 local terms energy: -220.940042 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -712.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.752585 (E_RNA) where: Base-Base interactions energy: -492.341 where: short stacking energy: -225.729 Base-Backbone interact. energy: -0.760 local terms energy: -219.651897 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -68.908 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: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -693.126366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.126366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.736146 (E_RNA) where: Base-Base interactions energy: -475.007 where: short stacking energy: -227.006 Base-Backbone interact. energy: 1.086 local terms energy: -219.815488 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -687.088491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.088491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.370411 (E_RNA) where: Base-Base interactions energy: -474.556 where: short stacking energy: -211.029 Base-Backbone interact. energy: 2.157 local terms energy: -214.971531 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -655.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.772533 (E_RNA) where: Base-Base interactions energy: -446.802 where: short stacking energy: -201.144 Base-Backbone interact. energy: 0.803 local terms energy: -209.773116 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -593.283445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736709 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -179.402 Base-Backbone interact. energy: -0.935 local terms energy: -180.510315 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.268 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -615.744773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.744773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.979012 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -183.391 Base-Backbone interact. energy: -0.911 local terms energy: -202.345955 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -57.474 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -600.451658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.047371 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -186.970 Base-Backbone interact. energy: -0.433 local terms energy: -185.951671 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -565.681715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014535 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.425 local terms energy: -175.517531 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -735.072408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.072408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.860376 (E_RNA) where: Base-Base interactions energy: -502.189 where: short stacking energy: -235.967 Base-Backbone interact. energy: -1.358 local terms energy: -232.313714 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -716.765290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.765290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.002671 (E_RNA) where: Base-Base interactions energy: -489.645 where: short stacking energy: -215.323 Base-Backbone interact. energy: -0.176 local terms energy: -227.182462 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -66.618 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: 51 Temperature: 1.000000 Total energy: -688.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.643265 (E_RNA) where: Base-Base interactions energy: -466.865 where: short stacking energy: -220.589 Base-Backbone interact. energy: 0.283 local terms energy: -222.061140 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -680.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.803085 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -216.372 Base-Backbone interact. energy: -0.221 local terms energy: -205.578774 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -57.661 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: 51 Temperature: 1.100000 Total energy: -667.525955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.888088 (E_RNA) where: Base-Base interactions energy: -471.698 where: short stacking energy: -210.390 Base-Backbone interact. energy: -0.093 local terms energy: -196.096397 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -59.001 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: 51 Temperature: 1.150000 Total energy: -656.068891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.068891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.513262 (E_RNA) where: Base-Base interactions energy: -450.038 where: short stacking energy: -195.978 Base-Backbone interact. energy: -0.389 local terms energy: -206.086598 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -582.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050664 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -171.594 Base-Backbone interact. energy: 0.565 local terms energy: -189.874595 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -608.332225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.332225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.117613 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -172.940 Base-Backbone interact. energy: -1.046 local terms energy: -197.488415 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -602.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108328 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -179.761 Base-Backbone interact. energy: -1.363 local terms energy: -189.055157 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -544.179574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.179574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343613 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -186.914 Base-Backbone interact. energy: -1.100 local terms energy: -160.749691 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 4.164 (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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -736.751429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.751429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.297860 (E_RNA) where: Base-Base interactions energy: -510.870 where: short stacking energy: -239.592 Base-Backbone interact. energy: -0.947 local terms energy: -225.480353 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -714.225289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.225289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.875413 (E_RNA) where: Base-Base interactions energy: -493.210 where: short stacking energy: -235.667 Base-Backbone interact. energy: -0.032 local terms energy: -221.633739 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -694.964571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.964571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.140746 (E_RNA) where: Base-Base interactions energy: -475.055 where: short stacking energy: -220.988 Base-Backbone interact. energy: -1.076 local terms energy: -219.010210 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -59.441 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -694.637144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.637144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.879756 (E_RNA) where: Base-Base interactions energy: -475.878 where: short stacking energy: -220.382 Base-Backbone interact. energy: -0.776 local terms energy: -218.225650 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -62.816 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -650.283879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.202132 (E_RNA) where: Base-Base interactions energy: -463.124 where: short stacking energy: -197.634 Base-Backbone interact. energy: -0.619 local terms energy: -187.459052 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -654.375479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.953578 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.637 local terms energy: -205.630923 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 1.578 (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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -645.489325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.489325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.903607 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -202.409 Base-Backbone interact. energy: -0.064 local terms energy: -208.265617 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -574.380040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543942 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -178.645 Base-Backbone interact. energy: 0.786 local terms energy: -168.074393 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.308 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -606.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412631 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -185.896 Base-Backbone interact. energy: -0.172 local terms energy: -189.972095 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -555.320827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888471 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.817 local terms energy: -183.878134 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -727.660249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.660249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.717027 (E_RNA) where: Base-Base interactions energy: -503.575 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.219 local terms energy: -223.923492 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -714.515502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.515502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.762276 (E_RNA) where: Base-Base interactions energy: -499.350 where: short stacking energy: -218.686 Base-Backbone interact. energy: -1.162 local terms energy: -214.249933 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -61.073 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -686.766506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.766506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.694565 (E_RNA) where: Base-Base interactions energy: -467.950 where: short stacking energy: -225.602 Base-Backbone interact. energy: -0.180 local terms energy: -219.564805 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -63.159 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -681.097388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.097388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.694104 (E_RNA) where: Base-Base interactions energy: -477.163 where: short stacking energy: -210.736 Base-Backbone interact. energy: -0.270 local terms energy: -204.260355 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -651.752702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.752702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.570325 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.585 local terms energy: -204.582822 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -53.859 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -646.260125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.949733 (E_RNA) where: Base-Base interactions energy: -455.437 where: short stacking energy: -204.692 Base-Backbone interact. energy: -0.468 local terms energy: -191.044890 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -60.907 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -620.223040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.223040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.967197 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -198.471 Base-Backbone interact. energy: -1.516 local terms energy: -188.029951 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -52.488 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -615.514063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.859143 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -192.286 Base-Backbone interact. energy: 0.485 local terms energy: -191.063711 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 2.345 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -574.804173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415436 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.487 local terms energy: -171.657697 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -549.454707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.454707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.552319 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -163.456 Base-Backbone interact. energy: 0.840 local terms energy: -166.231583 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -43.056 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -728.868186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.868186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.248003 (E_RNA) where: Base-Base interactions energy: -503.232 where: short stacking energy: -228.571 Base-Backbone interact. energy: -0.806 local terms energy: -225.209621 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -61.134 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -704.299750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.299750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.723347 (E_RNA) where: Base-Base interactions energy: -489.810 where: short stacking energy: -222.606 Base-Backbone interact. energy: -0.301 local terms energy: -214.611867 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -673.706622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.706622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.763785 (E_RNA) where: Base-Base interactions energy: -458.276 where: short stacking energy: -199.706 Base-Backbone interact. energy: -0.368 local terms energy: -215.119199 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -673.757615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.757615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.205588 (E_RNA) where: Base-Base interactions energy: -471.070 where: short stacking energy: -217.750 Base-Backbone interact. energy: -0.676 local terms energy: -203.459828 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -651.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.662989 (E_RNA) where: Base-Base interactions energy: -465.236 where: short stacking energy: -205.636 Base-Backbone interact. energy: -0.066 local terms energy: -187.361084 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -53.979 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -646.391024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.391024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.221960 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -204.793 Base-Backbone interact. energy: -0.435 local terms energy: -204.760726 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -613.611500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520360 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.568 local terms energy: -197.910825 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -635.116083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.116083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.356945 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -195.628 Base-Backbone interact. energy: -1.184 local terms energy: -193.083813 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -588.026811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.026811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625774 (E_RNA) where: Base-Base interactions energy: -388.809 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.040 local terms energy: -199.776868 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -560.046573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464386 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.713 local terms energy: -168.402423 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -725.271276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.271276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.566256 (E_RNA) where: Base-Base interactions energy: -508.121 where: short stacking energy: -228.675 Base-Backbone interact. energy: -0.081 local terms energy: -217.364722 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -63.398 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -704.636412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.636412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.059189 (E_RNA) where: Base-Base interactions energy: -484.888 where: short stacking energy: -224.074 Base-Backbone interact. energy: -0.018 local terms energy: -220.152886 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -697.527428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.527428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.726845 (E_RNA) where: Base-Base interactions energy: -484.945 where: short stacking energy: -223.393 Base-Backbone interact. energy: -0.194 local terms energy: -212.588602 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -683.662766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.662766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.118186 (E_RNA) where: Base-Base interactions energy: -473.829 where: short stacking energy: -223.493 Base-Backbone interact. energy: -1.165 local terms energy: -209.123798 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -61.243 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -661.118967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.118967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.544712 (E_RNA) where: Base-Base interactions energy: -457.059 where: short stacking energy: -189.561 Base-Backbone interact. energy: -1.498 local terms energy: -202.987467 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -652.083938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.083938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.707894 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -194.104 Base-Backbone interact. energy: -0.071 local terms energy: -210.299712 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -616.477806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.108567 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -195.010 Base-Backbone interact. energy: -0.133 local terms energy: -198.146844 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -615.738668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.738668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.323821 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -192.798 Base-Backbone interact. energy: -0.381 local terms energy: -184.878877 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.287 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -601.253351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042663 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.583 local terms energy: -184.240505 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -50.690 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: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -545.673024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096507 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -155.449 Base-Backbone interact. energy: 4.332 local terms energy: -171.688876 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -718.910938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.910938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.001829 (E_RNA) where: Base-Base interactions energy: -491.744 where: short stacking energy: -234.013 Base-Backbone interact. energy: -0.140 local terms energy: -227.118065 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -61.102 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -718.336518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.336518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.535653 (E_RNA) where: Base-Base interactions energy: -483.401 where: short stacking energy: -227.145 Base-Backbone interact. energy: -0.207 local terms energy: -234.927731 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -690.200738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.200738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.777724 (E_RNA) where: Base-Base interactions energy: -474.692 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.341 local terms energy: -215.744796 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -694.919641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.919641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.790431 (E_RNA) where: Base-Base interactions energy: -469.926 where: short stacking energy: -222.311 Base-Backbone interact. energy: -0.956 local terms energy: -224.908380 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -66.056 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -646.605915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.605915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.944455 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -193.988 Base-Backbone interact. energy: 0.554 local terms energy: -213.311597 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -635.288541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.288541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.769017 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -187.135 Base-Backbone interact. energy: 1.069 local terms energy: -184.177371 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -636.242043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.242043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.915689 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -187.279 Base-Backbone interact. energy: -0.504 local terms energy: -193.376131 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -52.856 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -610.703203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.703203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.115778 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -187.332 Base-Backbone interact. energy: 5.596 local terms energy: -193.511014 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -595.707016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470901 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -183.549 Base-Backbone interact. energy: 0.079 local terms energy: -176.387869 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -51.038 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: 56 Temperature: 1.350000 Total energy: -529.687196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.899453 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.378 local terms energy: -164.613493 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -714.800401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.800401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.047462 (E_RNA) where: Base-Base interactions energy: -495.797 where: short stacking energy: -228.739 Base-Backbone interact. energy: -0.465 local terms energy: -218.785098 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -63.015 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -697.346515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.765306 (E_RNA) where: Base-Base interactions energy: -493.394 where: short stacking energy: -190.867 Base-Backbone interact. energy: 1.402 local terms energy: -205.773815 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -56.734 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: 57 Temperature: 1.000000 Total energy: -689.361789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.361789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.715962 (E_RNA) where: Base-Base interactions energy: -465.938 where: short stacking energy: -214.825 Base-Backbone interact. energy: 1.533 local terms energy: -225.311110 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -59.199 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -674.187749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.951722 (E_RNA) where: Base-Base interactions energy: -470.438 where: short stacking energy: -204.566 Base-Backbone interact. energy: -0.196 local terms energy: -204.318164 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -666.097790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.097790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.771942 (E_RNA) where: Base-Base interactions energy: -457.081 where: short stacking energy: -209.607 Base-Backbone interact. energy: -0.673 local terms energy: -209.018032 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -57.858 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -639.408577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.408577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.059921 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -206.015 Base-Backbone interact. energy: -1.923 local terms energy: -193.657177 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -59.123 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -644.660799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.660799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.043416 (E_RNA) where: Base-Base interactions energy: -453.650 where: short stacking energy: -209.155 Base-Backbone interact. energy: 0.109 local terms energy: -191.503138 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -592.177725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.679449 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.311 local terms energy: -166.131909 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -611.722469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.722469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.153344 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -180.705 Base-Backbone interact. energy: -1.506 local terms energy: -182.138978 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -547.647144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780279 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -155.448 Base-Backbone interact. energy: 4.240 local terms energy: -168.982068 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -715.441331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.441331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.862745 (E_RNA) where: Base-Base interactions energy: -494.419 where: short stacking energy: -232.080 Base-Backbone interact. energy: -1.083 local terms energy: -220.361451 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -65.301 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: 58 Temperature: 0.950000 Total energy: -695.707299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.707299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.281992 (E_RNA) where: Base-Base interactions energy: -480.036 where: short stacking energy: -224.503 Base-Backbone interact. energy: -0.399 local terms energy: -215.847002 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -61.767 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -689.565594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.565594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.869702 (E_RNA) where: Base-Base interactions energy: -473.128 where: short stacking energy: -216.097 Base-Backbone interact. energy: -0.291 local terms energy: -216.451000 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -684.616680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.616680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.246754 (E_RNA) where: Base-Base interactions energy: -473.278 where: short stacking energy: -224.594 Base-Backbone interact. energy: -1.093 local terms energy: -210.874918 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -60.818 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -650.164890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.164890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.590332 (E_RNA) where: Base-Base interactions energy: -460.631 where: short stacking energy: -203.398 Base-Backbone interact. energy: -2.224 local terms energy: -187.735598 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -53.372 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -659.839714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.839714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.337117 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -213.330 Base-Backbone interact. energy: -0.213 local terms energy: -215.703650 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -637.324606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.324606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.622155 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -193.530 Base-Backbone interact. energy: 0.264 local terms energy: -206.768051 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -62.358 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -599.481138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487977 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -181.979 Base-Backbone interact. energy: -0.954 local terms energy: -194.555587 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -607.669331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.669331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.822071 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -199.502 Base-Backbone interact. energy: 0.731 local terms energy: -180.216119 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -525.536480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156883 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.025 local terms energy: -159.445807 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -719.106527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.106527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.223399 (E_RNA) where: Base-Base interactions energy: -491.019 where: short stacking energy: -230.999 Base-Backbone interact. energy: 3.907 local terms energy: -233.111454 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -62.518 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -708.553056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.553056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.119543 (E_RNA) where: Base-Base interactions energy: -488.391 where: short stacking energy: -221.626 Base-Backbone interact. energy: -0.269 local terms energy: -220.458810 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -693.425722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.425722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.702869 (E_RNA) where: Base-Base interactions energy: -472.994 where: short stacking energy: -221.552 Base-Backbone interact. energy: -1.171 local terms energy: -219.537416 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -652.272407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.272407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.484482 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -194.887 Base-Backbone interact. energy: 0.274 local terms energy: -212.597207 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -48.171 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -655.567815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.567815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.507969 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -207.433 Base-Backbone interact. energy: -0.970 local terms energy: -207.928618 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -60.956 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -635.480080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.700300 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -190.878 Base-Backbone interact. energy: -0.455 local terms energy: -197.615379 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -53.849 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -619.163728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.163728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241585 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -203.970 Base-Backbone interact. energy: 0.638 local terms energy: -181.898231 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -54.132 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -606.947663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289548 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -176.908 Base-Backbone interact. energy: 0.536 local terms energy: -190.827848 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.031 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -620.577636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.577636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905621 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -193.885 Base-Backbone interact. energy: -0.162 local terms energy: -179.757856 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -542.457164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.457164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864242 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.317 local terms energy: -162.449279 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -741.838505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.838505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.324874 (E_RNA) where: Base-Base interactions energy: -506.975 where: short stacking energy: -227.600 Base-Backbone interact. energy: -0.172 local terms energy: -235.178761 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -68.650 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -706.996213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.996213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.700678 (E_RNA) where: Base-Base interactions energy: -490.596 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.035 local terms energy: -217.070022 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -57.854 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: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -697.917758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.917758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.300038 (E_RNA) where: Base-Base interactions energy: -489.197 where: short stacking energy: -224.399 Base-Backbone interact. energy: 0.413 local terms energy: -209.515713 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -664.676050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.676050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.813769 (E_RNA) where: Base-Base interactions energy: -454.294 where: short stacking energy: -208.375 Base-Backbone interact. energy: -1.388 local terms energy: -210.131783 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -59.434 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -679.609420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.609420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.943566 (E_RNA) where: Base-Base interactions energy: -466.329 where: short stacking energy: -221.599 Base-Backbone interact. energy: -0.081 local terms energy: -213.533898 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -64.003 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: 60 Temperature: 1.150000 Total energy: -655.425508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.425508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.006137 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -206.311 Base-Backbone interact. energy: -0.043 local terms energy: -209.484057 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -626.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.885786 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -207.599 Base-Backbone interact. energy: -0.086 local terms energy: -171.367408 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -610.962041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791756 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -198.143 Base-Backbone interact. energy: -0.645 local terms energy: -193.487569 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -54.913 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -572.766554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367684 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -174.730 Base-Backbone interact. energy: 1.625 local terms energy: -174.473272 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -622.484391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.484391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736753 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -189.492 Base-Backbone interact. energy: -1.159 local terms energy: -191.582375 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -53.960 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -720.036436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.036436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.148433 (E_RNA) where: Base-Base interactions energy: -501.408 where: short stacking energy: -226.017 Base-Backbone interact. energy: -1.389 local terms energy: -217.350931 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -709.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.427145 (E_RNA) where: Base-Base interactions energy: -495.549 where: short stacking energy: -228.885 Base-Backbone interact. energy: 0.661 local terms energy: -215.539511 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -63.274 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -692.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.396556 (E_RNA) where: Base-Base interactions energy: -477.377 where: short stacking energy: -225.754 Base-Backbone interact. energy: 0.312 local terms energy: -216.331568 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -666.147161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.147161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.443074 (E_RNA) where: Base-Base interactions energy: -461.518 where: short stacking energy: -201.703 Base-Backbone interact. energy: -1.122 local terms energy: -203.803459 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -55.529 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: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -676.530898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.530898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.731085 (E_RNA) where: Base-Base interactions energy: -466.348 where: short stacking energy: -218.016 Base-Backbone interact. energy: -0.689 local terms energy: -209.694064 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -58.672 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -623.581911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.581911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.220551 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -185.177 Base-Backbone interact. energy: -0.947 local terms energy: -195.112178 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -627.457395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.370855 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -194.042 Base-Backbone interact. energy: -0.063 local terms energy: -201.821702 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -58.233 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -589.982611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682886 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -179.796 Base-Backbone interact. energy: -0.836 local terms energy: -178.942523 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -616.018867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.018867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.633605 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -194.673 Base-Backbone interact. energy: 0.057 local terms energy: -190.870328 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -54.565 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -608.820877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.820877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.312008 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -180.222 Base-Backbone interact. energy: -0.555 local terms energy: -189.158920 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -733.823436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.823436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.843983 (E_RNA) where: Base-Base interactions energy: -511.220 where: short stacking energy: -228.202 Base-Backbone interact. energy: -0.630 local terms energy: -221.994679 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -712.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.989810 (E_RNA) where: Base-Base interactions energy: -479.171 where: short stacking energy: -232.637 Base-Backbone interact. energy: 0.980 local terms energy: -234.798934 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -61.558 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -695.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.257480 (E_RNA) where: Base-Base interactions energy: -474.473 where: short stacking energy: -221.775 Base-Backbone interact. energy: 0.221 local terms energy: -222.005654 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -673.818175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.818175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.414830 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -218.101 Base-Backbone interact. energy: -0.123 local terms energy: -209.160545 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -676.076861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.076861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.660146 (E_RNA) where: Base-Base interactions energy: -457.983 where: short stacking energy: -207.188 Base-Backbone interact. energy: -0.307 local terms energy: -218.370029 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -65.440 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -628.717699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.717699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.152326 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -183.876 Base-Backbone interact. energy: -0.036 local terms energy: -186.298056 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -616.555872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.555872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.092622 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.235 local terms energy: -198.322174 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -49.507 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -584.582019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661508 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -179.692 Base-Backbone interact. energy: 0.348 local terms energy: -174.389350 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -570.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208915 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.591 local terms energy: -165.349833 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -552.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318890 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.618 local terms energy: -158.239232 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -31.421 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -729.487436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.124680 (E_RNA) where: Base-Base interactions energy: -500.835 where: short stacking energy: -237.584 Base-Backbone interact. energy: -0.004 local terms energy: -229.286077 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -720.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.882692 (E_RNA) where: Base-Base interactions energy: -482.025 where: short stacking energy: -219.877 Base-Backbone interact. energy: -0.031 local terms energy: -238.827158 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -687.990067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.990067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.346468 (E_RNA) where: Base-Base interactions energy: -476.659 where: short stacking energy: -217.174 Base-Backbone interact. energy: -0.485 local terms energy: -211.202873 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -666.617664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.617664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.982073 (E_RNA) where: Base-Base interactions energy: -462.840 where: short stacking energy: -204.883 Base-Backbone interact. energy: -0.102 local terms energy: -204.040234 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -60.566 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -689.372293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.372293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.618964 (E_RNA) where: Base-Base interactions energy: -474.595 where: short stacking energy: -214.964 Base-Backbone interact. energy: -0.356 local terms energy: -214.668202 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -669.118047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.118047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.549848 (E_RNA) where: Base-Base interactions energy: -456.019 where: short stacking energy: -212.134 Base-Backbone interact. energy: 0.091 local terms energy: -213.622486 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -49.473 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: 63 Temperature: 1.200000 Total energy: -610.642818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.642818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.493598 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -190.414 Base-Backbone interact. energy: -0.414 local terms energy: -199.826393 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.662 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -618.483131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.013126 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -180.293 Base-Backbone interact. energy: -1.585 local terms energy: -189.502295 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -50.911 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -578.069341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.069341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330928 (E_RNA) where: Base-Base interactions energy: -389.701 where: short stacking energy: -152.835 Base-Backbone interact. energy: -1.454 local terms energy: -187.176125 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -41.397 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -565.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.019402 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -177.292 Base-Backbone interact. energy: 2.159 local terms energy: -158.830591 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -37.001 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: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -726.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.255189 (E_RNA) where: Base-Base interactions energy: -496.495 where: short stacking energy: -225.468 Base-Backbone interact. energy: 0.021 local terms energy: -230.781306 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -701.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.049690 (E_RNA) where: Base-Base interactions energy: -475.694 where: short stacking energy: -223.479 Base-Backbone interact. energy: -0.022 local terms energy: -226.333772 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -64.814 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -698.379259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.379259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.687042 (E_RNA) where: Base-Base interactions energy: -484.859 where: short stacking energy: -219.807 Base-Backbone interact. energy: -0.744 local terms energy: -213.084061 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -64.063 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -686.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.454710 (E_RNA) where: Base-Base interactions energy: -469.453 where: short stacking energy: -223.421 Base-Backbone interact. energy: -0.924 local terms energy: -216.078006 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -62.513 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -663.172900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.652208 (E_RNA) where: Base-Base interactions energy: -457.469 where: short stacking energy: -203.433 Base-Backbone interact. energy: -0.273 local terms energy: -205.909684 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -59.619 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -653.879684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.879684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.443712 (E_RNA) where: Base-Base interactions energy: -460.622 where: short stacking energy: -211.403 Base-Backbone interact. energy: -0.118 local terms energy: -193.703464 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -61.208 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -635.135609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.447461 (E_RNA) where: Base-Base interactions energy: -454.333 where: short stacking energy: -208.251 Base-Backbone interact. energy: 0.185 local terms energy: -181.298776 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -592.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.463995 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -179.361 Base-Backbone interact. energy: -0.078 local terms energy: -190.614736 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -585.193674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.193674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029974 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -176.574 Base-Backbone interact. energy: -0.367 local terms energy: -191.465979 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -555.295983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.295983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917014 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -172.822 Base-Backbone interact. energy: -1.254 local terms energy: -157.276554 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -737.402018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.402018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.054860 (E_RNA) where: Base-Base interactions energy: -504.764 where: short stacking energy: -225.936 Base-Backbone interact. energy: -0.855 local terms energy: -232.435080 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -708.107183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.107183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.181472 (E_RNA) where: Base-Base interactions energy: -484.067 where: short stacking energy: -218.922 Base-Backbone interact. energy: -1.005 local terms energy: -223.109347 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -695.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.877206 (E_RNA) where: Base-Base interactions energy: -476.145 where: short stacking energy: -227.369 Base-Backbone interact. energy: -0.182 local terms energy: -219.549570 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -686.368144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.368144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.732171 (E_RNA) where: Base-Base interactions energy: -474.569 where: short stacking energy: -212.654 Base-Backbone interact. energy: -1.927 local terms energy: -210.235585 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -58.278 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: 65 Temperature: 1.100000 Total energy: -654.177760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.177760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.258586 (E_RNA) where: Base-Base interactions energy: -449.185 where: short stacking energy: -198.104 Base-Backbone interact. energy: -0.565 local terms energy: -204.508674 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -60.269 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -650.584987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.584987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.112955 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -206.122 Base-Backbone interact. energy: -0.156 local terms energy: -215.610528 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -67.827 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: 65 Temperature: 1.200000 Total energy: -623.959150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.959150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.459344 (E_RNA) where: Base-Base interactions energy: -441.225 where: short stacking energy: -196.609 Base-Backbone interact. energy: 0.443 local terms energy: -183.677144 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -597.073924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501053 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -193.344 Base-Backbone interact. energy: -0.326 local terms energy: -176.195026 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -541.937062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239911 (E_RNA) where: Base-Base interactions energy: -369.210 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.224 local terms energy: -173.806187 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -569.592547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244693 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -179.789 Base-Backbone interact. energy: -1.345 local terms energy: -166.601558 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -44.475 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -725.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.473912 (E_RNA) where: Base-Base interactions energy: -499.423 where: short stacking energy: -234.056 Base-Backbone interact. energy: -0.653 local terms energy: -225.397477 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -717.717667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.717667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.112464 (E_RNA) where: Base-Base interactions energy: -491.499 where: short stacking energy: -220.373 Base-Backbone interact. energy: -0.117 local terms energy: -226.495588 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -59.088 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -695.101186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.101186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.815126 (E_RNA) where: Base-Base interactions energy: -477.304 where: short stacking energy: -225.694 Base-Backbone interact. energy: -0.158 local terms energy: -218.353950 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -62.500 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: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -687.795960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.795960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.380966 (E_RNA) where: Base-Base interactions energy: -472.685 where: short stacking energy: -229.224 Base-Backbone interact. energy: -0.037 local terms energy: -215.658312 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -68.693 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: 66 Temperature: 1.100000 Total energy: -649.748772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.748772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.821519 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -191.562 Base-Backbone interact. energy: -1.139 local terms energy: -216.380371 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -659.616170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.616170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.046409 (E_RNA) where: Base-Base interactions energy: -454.344 where: short stacking energy: -203.956 Base-Backbone interact. energy: -0.033 local terms energy: -205.669727 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -56.473 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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -634.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.909948 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -198.285 Base-Backbone interact. energy: 0.358 local terms energy: -188.207246 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -604.182288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037525 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -195.616 Base-Backbone interact. energy: -0.542 local terms energy: -188.772108 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -548.055005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030966 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.551 local terms energy: -162.396023 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -34.758 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -565.300892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.300892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144936 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -174.144 Base-Backbone interact. energy: -1.030 local terms energy: -173.306513 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -720.125060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.125060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.257983 (E_RNA) where: Base-Base interactions energy: -504.574 where: short stacking energy: -225.139 Base-Backbone interact. energy: 2.947 local terms energy: -218.631245 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -61.213 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -705.207317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.376652 (E_RNA) where: Base-Base interactions energy: -486.053 where: short stacking energy: -218.320 Base-Backbone interact. energy: -1.056 local terms energy: -218.267763 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -687.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.251160 (E_RNA) where: Base-Base interactions energy: -474.393 where: short stacking energy: -218.747 Base-Backbone interact. energy: -0.103 local terms energy: -213.754674 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -56.348 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: 67 Temperature: 1.050000 Total energy: -686.199656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.199656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.644315 (E_RNA) where: Base-Base interactions energy: -464.209 where: short stacking energy: -211.289 Base-Backbone interact. energy: -1.159 local terms energy: -221.276685 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -674.657752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.657752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.951446 (E_RNA) where: Base-Base interactions energy: -457.913 where: short stacking energy: -212.657 Base-Backbone interact. energy: -1.167 local terms energy: -215.871720 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -63.555 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -635.870923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.884735 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -213.493 Base-Backbone interact. energy: 0.639 local terms energy: -194.922439 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -54.499 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -648.086975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.086975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.026433 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -191.513 Base-Backbone interact. energy: -1.216 local terms energy: -210.528757 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -57.272 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -633.435153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.435153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.621397 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -194.479 Base-Backbone interact. energy: -0.839 local terms energy: -195.922889 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -60.025 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -578.379061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313001 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -162.439 Base-Backbone interact. energy: -2.127 local terms energy: -177.600480 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -565.138786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.138786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079204 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -179.043 Base-Backbone interact. energy: -0.392 local terms energy: -172.793276 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -722.563637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.563637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.728576 (E_RNA) where: Base-Base interactions energy: -498.900 where: short stacking energy: -239.465 Base-Backbone interact. energy: 0.380 local terms energy: -224.208086 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -62.992 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -700.229750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.229750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.281569 (E_RNA) where: Base-Base interactions energy: -472.585 where: short stacking energy: -206.303 Base-Backbone interact. energy: -0.065 local terms energy: -227.632193 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -685.984610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.984610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.729519 (E_RNA) where: Base-Base interactions energy: -465.448 where: short stacking energy: -224.251 Base-Backbone interact. energy: -0.223 local terms energy: -221.059016 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -62.183 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -694.992784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.992784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.420999 (E_RNA) where: Base-Base interactions energy: -485.752 where: short stacking energy: -230.453 Base-Backbone interact. energy: -1.094 local terms energy: -208.574240 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -64.344 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -685.661006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.661006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.354681 (E_RNA) where: Base-Base interactions energy: -471.434 where: short stacking energy: -218.323 Base-Backbone interact. energy: -0.177 local terms energy: -215.744386 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -643.842432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.842432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.210135 (E_RNA) where: Base-Base interactions energy: -454.109 where: short stacking energy: -203.510 Base-Backbone interact. energy: -0.441 local terms energy: -189.659432 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -630.421379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.421379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.210591 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -202.431 Base-Backbone interact. energy: -0.784 local terms energy: -193.726397 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -59.759 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: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -607.238504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.685705 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -188.877 Base-Backbone interact. energy: -0.654 local terms energy: -178.681243 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -561.245220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159972 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -163.927 Base-Backbone interact. energy: -1.278 local terms energy: -159.881633 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -544.750655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208495 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -168.533 Base-Backbone interact. energy: 1.909 local terms energy: -173.822534 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -729.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.802495 (E_RNA) where: Base-Base interactions energy: -510.346 where: short stacking energy: -238.874 Base-Backbone interact. energy: 0.251 local terms energy: -219.708226 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -67.326 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: 69 Temperature: 0.950000 Total energy: -689.787860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.787860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.232122 (E_RNA) where: Base-Base interactions energy: -471.752 where: short stacking energy: -219.267 Base-Backbone interact. energy: 0.289 local terms energy: -218.768276 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -61.791 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -687.108645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.108645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.259092 (E_RNA) where: Base-Base interactions energy: -481.224 where: short stacking energy: -211.721 Base-Backbone interact. energy: -0.112 local terms energy: -205.923819 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -58.872 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -687.271428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.271428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.573319 (E_RNA) where: Base-Base interactions energy: -488.709 where: short stacking energy: -221.154 Base-Backbone interact. energy: 0.091 local terms energy: -198.955565 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -60.458 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -672.163540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.163540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.752982 (E_RNA) where: Base-Base interactions energy: -449.297 where: short stacking energy: -208.221 Base-Backbone interact. energy: -1.127 local terms energy: -222.328683 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -652.899672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.899672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.494258 (E_RNA) where: Base-Base interactions energy: -449.374 where: short stacking energy: -207.425 Base-Backbone interact. energy: -0.106 local terms energy: -204.014464 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -57.261 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -628.475803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.475803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.847527 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.755 local terms energy: -201.647214 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -633.791638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.791638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.358021 (E_RNA) where: Base-Base interactions energy: -447.972 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.619 local terms energy: -185.766400 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -544.652485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007271 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -164.772 Base-Backbone interact. energy: -1.083 local terms energy: -169.136170 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -39.861 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -604.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100025 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -186.267 Base-Backbone interact. energy: -0.139 local terms energy: -184.936691 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -56.703 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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -728.576421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.576421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.961318 (E_RNA) where: Base-Base interactions energy: -496.287 where: short stacking energy: -239.064 Base-Backbone interact. energy: -0.076 local terms energy: -232.598795 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -688.409408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.409408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.740889 (E_RNA) where: Base-Base interactions energy: -474.049 where: short stacking energy: -212.998 Base-Backbone interact. energy: -0.772 local terms energy: -213.919473 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -55.463 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -702.726845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.726845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.135877 (E_RNA) where: Base-Base interactions energy: -478.169 where: short stacking energy: -221.921 Base-Backbone interact. energy: -0.313 local terms energy: -224.654065 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -690.544824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.544824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.063902 (E_RNA) where: Base-Base interactions energy: -482.291 where: short stacking energy: -221.245 Base-Backbone interact. energy: 0.630 local terms energy: -209.403052 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -657.745865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.749586 (E_RNA) where: Base-Base interactions energy: -461.859 where: short stacking energy: -204.763 Base-Backbone interact. energy: -0.054 local terms energy: -196.836342 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -664.859357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.859357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.464254 (E_RNA) where: Base-Base interactions energy: -453.095 where: short stacking energy: -207.278 Base-Backbone interact. energy: -0.956 local terms energy: -211.412881 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -64.025 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -614.137201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.137201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.103283 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -195.348 Base-Backbone interact. energy: 0.279 local terms energy: -191.602674 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -57.115 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -607.617652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.617652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860562 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -181.451 Base-Backbone interact. energy: -0.499 local terms energy: -187.414919 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -579.302630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632080 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -174.910 Base-Backbone interact. energy: 3.189 local terms energy: -182.665616 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -46.985 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -571.552054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159654 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -176.691 Base-Backbone interact. energy: -1.472 local terms energy: -173.289998 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -719.187605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.187605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.320602 (E_RNA) where: Base-Base interactions energy: -505.141 where: short stacking energy: -234.381 Base-Backbone interact. energy: -0.312 local terms energy: -213.867868 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -735.161025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.161025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.257092 (E_RNA) where: Base-Base interactions energy: -496.509 where: short stacking energy: -237.372 Base-Backbone interact. energy: -1.074 local terms energy: -237.673244 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -71.170 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -699.857296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.857296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.976673 (E_RNA) where: Base-Base interactions energy: -475.913 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.053 local terms energy: -224.010456 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -684.317898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.317898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.832791 (E_RNA) where: Base-Base interactions energy: -463.285 where: short stacking energy: -211.221 Base-Backbone interact. energy: -0.010 local terms energy: -221.538303 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -59.451 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -649.544933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.544933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.861935 (E_RNA) where: Base-Base interactions energy: -456.532 where: short stacking energy: -204.406 Base-Backbone interact. energy: -0.369 local terms energy: -192.961387 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -665.618029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.618029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.678009 (E_RNA) where: Base-Base interactions energy: -474.098 where: short stacking energy: -199.984 Base-Backbone interact. energy: -0.257 local terms energy: -192.322395 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -63.891 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -649.315826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.315826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.475497 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -196.470 Base-Backbone interact. energy: 1.370 local terms energy: -206.402580 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -54.082 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -603.610005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026234 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -186.113 Base-Backbone interact. energy: -0.075 local terms energy: -182.306917 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -576.952629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868220 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -176.985 Base-Backbone interact. energy: 0.849 local terms energy: -172.168363 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -55.153 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -546.466728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913716 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -157.838 Base-Backbone interact. energy: -1.062 local terms energy: -172.093546 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.022 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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -728.073883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.073883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.419044 (E_RNA) where: Base-Base interactions energy: -500.660 where: short stacking energy: -228.746 Base-Backbone interact. energy: -0.664 local terms energy: -227.094910 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -705.097727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.097727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.610569 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.519 local terms energy: -221.733195 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -66.024 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -689.528520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.528520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.915672 (E_RNA) where: Base-Base interactions energy: -469.768 where: short stacking energy: -227.405 Base-Backbone interact. energy: -0.040 local terms energy: -220.107762 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -685.286699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.286699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.396288 (E_RNA) where: Base-Base interactions energy: -466.729 where: short stacking energy: -222.274 Base-Backbone interact. energy: 0.042 local terms energy: -218.709545 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -63.452 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -661.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.074680 (E_RNA) where: Base-Base interactions energy: -457.217 where: short stacking energy: -202.814 Base-Backbone interact. energy: -0.366 local terms energy: -204.491043 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -653.735479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.735479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.869903 (E_RNA) where: Base-Base interactions energy: -459.288 where: short stacking energy: -211.511 Base-Backbone interact. energy: 0.221 local terms energy: -194.803367 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -639.712437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.712437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.836253 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -203.245 Base-Backbone interact. energy: -0.400 local terms energy: -192.145730 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -585.953580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317736 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -183.708 Base-Backbone interact. energy: -0.637 local terms energy: -167.045923 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -50.121 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -562.444101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134299 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -162.623 Base-Backbone interact. energy: 2.955 local terms energy: -176.679105 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -527.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.627400 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -148.499 Base-Backbone interact. energy: -1.525 local terms energy: -148.588504 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -36.679 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -716.914419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.914419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.622962 (E_RNA) where: Base-Base interactions energy: -477.837 where: short stacking energy: -231.292 Base-Backbone interact. energy: 0.150 local terms energy: -239.935134 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -706.131847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.131847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.863841 (E_RNA) where: Base-Base interactions energy: -493.457 where: short stacking energy: -236.859 Base-Backbone interact. energy: -1.172 local terms energy: -212.234285 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -67.262 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -708.441620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.441620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.658490 (E_RNA) where: Base-Base interactions energy: -496.105 where: short stacking energy: -219.673 Base-Backbone interact. energy: -0.076 local terms energy: -212.478034 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -676.116951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.116951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.559262 (E_RNA) where: Base-Base interactions energy: -479.147 where: short stacking energy: -231.716 Base-Backbone interact. energy: -0.076 local terms energy: -197.336847 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -62.095 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -652.780196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.780196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.495425 (E_RNA) where: Base-Base interactions energy: -458.484 where: short stacking energy: -203.211 Base-Backbone interact. energy: -0.378 local terms energy: -194.633382 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -640.587700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.587700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.323849 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -195.770 Base-Backbone interact. energy: -0.551 local terms energy: -195.460072 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -647.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.587940 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -198.619 Base-Backbone interact. energy: -0.306 local terms energy: -201.280473 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -56.162 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -587.157402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971110 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -175.928 Base-Backbone interact. energy: 3.115 local terms energy: -182.339409 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -42.466 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -625.281513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.281513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.383489 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -200.479 Base-Backbone interact. energy: -0.227 local terms energy: -202.849070 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -57.027 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: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -533.253133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070381 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.571 local terms energy: -149.788168 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -31.489 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -712.043224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.043224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.119460 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -222.432 Base-Backbone interact. energy: -0.099 local terms energy: -225.136130 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -739.638840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.638840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.845972 (E_RNA) where: Base-Base interactions energy: -519.588 where: short stacking energy: -231.023 Base-Backbone interact. energy: -0.690 local terms energy: -219.568384 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -64.689 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -688.475424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.475424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.588101 (E_RNA) where: Base-Base interactions energy: -471.612 where: short stacking energy: -213.343 Base-Backbone interact. energy: -1.579 local terms energy: -215.397205 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -676.289509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.289509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.403835 (E_RNA) where: Base-Base interactions energy: -475.626 where: short stacking energy: -216.831 Base-Backbone interact. energy: -0.699 local terms energy: -200.078440 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -59.371 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -650.674386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.674386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.775341 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -201.424 Base-Backbone interact. energy: -0.005 local terms energy: -210.330083 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -647.786229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.786229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.223259 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -198.089 Base-Backbone interact. energy: -0.354 local terms energy: -205.347622 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -623.624720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.624720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.269546 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -186.920 Base-Backbone interact. energy: 0.943 local terms energy: -183.475619 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -46.737 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -621.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.270214 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -196.726 Base-Backbone interact. energy: -0.217 local terms energy: -197.848563 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -612.143437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.955093 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -188.382 Base-Backbone interact. energy: -0.496 local terms energy: -189.882103 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -508.834442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619212 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -154.294 Base-Backbone interact. energy: -2.333 local terms energy: -142.236915 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -38.798 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -715.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.574647 (E_RNA) where: Base-Base interactions energy: -485.422 where: short stacking energy: -222.525 Base-Backbone interact. energy: -0.318 local terms energy: -230.835024 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -62.305 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -732.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.536457 (E_RNA) where: Base-Base interactions energy: -497.169 where: short stacking energy: -238.886 Base-Backbone interact. energy: -0.054 local terms energy: -235.313453 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -715.048632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.048632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.264923 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -215.400 Base-Backbone interact. energy: -0.902 local terms energy: -223.931198 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -667.452584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.452584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.666421 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -211.673 Base-Backbone interact. energy: -1.615 local terms energy: -200.318788 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -60.881 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: 75 Temperature: 1.100000 Total energy: -670.315629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.315629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.633841 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -223.180 Base-Backbone interact. energy: -0.939 local terms energy: -213.478134 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -65.247 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -644.611829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.611829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.049097 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -190.453 Base-Backbone interact. energy: 0.264 local terms energy: -204.034279 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -53.734 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -625.946970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.946970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095477 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -198.098 Base-Backbone interact. energy: 0.503 local terms energy: -188.574512 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -614.223784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.223784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.858076 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -197.806 Base-Backbone interact. energy: -0.198 local terms energy: -197.894399 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -599.643741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479823 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -183.624 Base-Backbone interact. energy: 0.469 local terms energy: -189.650338 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -522.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228492 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.168 local terms energy: -161.607208 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -716.818041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.818041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.033037 (E_RNA) where: Base-Base interactions energy: -493.334 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.009 local terms energy: -223.689805 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -712.919701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.068994 (E_RNA) where: Base-Base interactions energy: -495.115 where: short stacking energy: -231.579 Base-Backbone interact. energy: -0.131 local terms energy: -217.822823 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -66.282 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -705.422661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.422661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.914290 (E_RNA) where: Base-Base interactions energy: -489.956 where: short stacking energy: -215.651 Base-Backbone interact. energy: -1.130 local terms energy: -214.829059 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -62.080 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -660.103432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.103432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.836327 (E_RNA) where: Base-Base interactions energy: -450.443 where: short stacking energy: -211.165 Base-Backbone interact. energy: -0.736 local terms energy: -209.657490 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -671.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.245646 (E_RNA) where: Base-Base interactions energy: -463.795 where: short stacking energy: -206.682 Base-Backbone interact. energy: -1.878 local terms energy: -206.573054 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -638.722570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.722570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.155493 (E_RNA) where: Base-Base interactions energy: -446.463 where: short stacking energy: -198.080 Base-Backbone interact. energy: 1.291 local terms energy: -193.983019 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -633.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.354599 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -200.207 Base-Backbone interact. energy: -0.326 local terms energy: -201.217963 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -618.064570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.064570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856479 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -184.002 Base-Backbone interact. energy: -1.231 local terms energy: -179.190260 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -586.735363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648684 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -170.576 Base-Backbone interact. energy: -1.760 local terms energy: -169.397256 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -38.452 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: 76 Temperature: 1.350000 Total energy: -522.654978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354029 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.319 local terms energy: -154.066089 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -714.141878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.141878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.596887 (E_RNA) where: Base-Base interactions energy: -497.197 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.451 local terms energy: -216.948983 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -64.396 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -709.867218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.867218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.953936 (E_RNA) where: Base-Base interactions energy: -482.593 where: short stacking energy: -230.686 Base-Backbone interact. energy: -0.822 local terms energy: -226.539079 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -700.581362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.581362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.220220 (E_RNA) where: Base-Base interactions energy: -489.575 where: short stacking energy: -221.593 Base-Backbone interact. energy: 1.206 local terms energy: -212.851169 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -60.225 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -670.164267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.164267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.483261 (E_RNA) where: Base-Base interactions energy: -456.000 where: short stacking energy: -206.128 Base-Backbone interact. energy: -1.319 local terms energy: -213.163891 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -672.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.931801 (E_RNA) where: Base-Base interactions energy: -458.940 where: short stacking energy: -223.565 Base-Backbone interact. energy: -1.509 local terms energy: -212.482131 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -638.557461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.592891 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -200.366 Base-Backbone interact. energy: -0.260 local terms energy: -209.630837 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -61.467 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -633.808809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.808809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.267279 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -198.953 Base-Backbone interact. energy: -1.863 local terms energy: -205.700003 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -631.116077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.116077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.361902 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.353 local terms energy: -191.579700 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -43.800 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -621.813376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.813376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.622098 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -194.829 Base-Backbone interact. energy: 3.208 local terms energy: -198.636192 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -57.835 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: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -510.797374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597287 (E_RNA) where: Base-Base interactions energy: -361.385 where: short stacking energy: -159.347 Base-Backbone interact. energy: 0.896 local terms energy: -156.108243 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -722.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.630658 (E_RNA) where: Base-Base interactions energy: -486.962 where: short stacking energy: -228.225 Base-Backbone interact. energy: 0.050 local terms energy: -235.718437 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -707.279932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.279932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.596261 (E_RNA) where: Base-Base interactions energy: -484.575 where: short stacking energy: -231.157 Base-Backbone interact. energy: -0.919 local terms energy: -222.101802 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -60.933 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -692.121878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.121878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.852341 (E_RNA) where: Base-Base interactions energy: -480.635 where: short stacking energy: -223.826 Base-Backbone interact. energy: 0.727 local terms energy: -212.944552 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -664.053145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.053145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.667220 (E_RNA) where: Base-Base interactions energy: -459.076 where: short stacking energy: -216.752 Base-Backbone interact. energy: 0.266 local terms energy: -205.856817 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -660.613057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.613057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.365772 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -197.428 Base-Backbone interact. energy: -0.436 local terms energy: -213.937944 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -683.614996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.614996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.670674 (E_RNA) where: Base-Base interactions energy: -471.972 where: short stacking energy: -215.520 Base-Backbone interact. energy: -0.349 local terms energy: -211.349464 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -64.704 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -646.015839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.015839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.112867 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -192.768 Base-Backbone interact. energy: -0.710 local terms energy: -200.534237 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -57.919 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -598.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827398 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -183.781 Base-Backbone interact. energy: -0.352 local terms energy: -180.932772 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -53.231 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: 78 Temperature: 1.300000 Total energy: -538.131964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.131964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283775 (E_RNA) where: Base-Base interactions energy: -372.831 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.277 local terms energy: -166.176474 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -605.270415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.270415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094380 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -194.336 Base-Backbone interact. energy: 0.148 local terms energy: -181.266387 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -720.719019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.719019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.904321 (E_RNA) where: Base-Base interactions energy: -496.811 where: short stacking energy: -239.228 Base-Backbone interact. energy: -1.248 local terms energy: -222.844867 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -721.917569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.917569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.440331 (E_RNA) where: Base-Base interactions energy: -493.473 where: short stacking energy: -233.618 Base-Backbone interact. energy: -0.054 local terms energy: -228.912676 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -694.848174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.009993 (E_RNA) where: Base-Base interactions energy: -474.584 where: short stacking energy: -221.470 Base-Backbone interact. energy: -0.267 local terms energy: -220.159058 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -68.089 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -681.999879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.999879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.437616 (E_RNA) where: Base-Base interactions energy: -466.760 where: short stacking energy: -205.439 Base-Backbone interact. energy: 0.371 local terms energy: -216.048679 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -60.216 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -661.251817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.251817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.130119 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -210.437 Base-Backbone interact. energy: -0.128 local terms energy: -211.961368 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -656.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.472904 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -201.909 Base-Backbone interact. energy: -0.657 local terms energy: -214.434053 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -62.944 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -628.436326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.436326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.093199 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -205.665 Base-Backbone interact. energy: -0.536 local terms energy: -195.405681 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -555.971765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.971765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.692132 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.113 local terms energy: -193.226240 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -574.902272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705179 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -165.418 Base-Backbone interact. energy: -1.154 local terms energy: -170.672718 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -591.630637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552084 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.125 local terms energy: -184.155128 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -53.284 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -717.537022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.537022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.869989 (E_RNA) where: Base-Base interactions energy: -488.559 where: short stacking energy: -233.953 Base-Backbone interact. energy: -0.123 local terms energy: -229.187684 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -64.636 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: 80 Temperature: 0.950000 Total energy: -732.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.481792 (E_RNA) where: Base-Base interactions energy: -502.101 where: short stacking energy: -229.937 Base-Backbone interact. energy: -0.169 local terms energy: -230.211816 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -683.956492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.956492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.390172 (E_RNA) where: Base-Base interactions energy: -471.616 where: short stacking energy: -221.894 Base-Backbone interact. energy: -0.021 local terms energy: -212.753061 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -658.725639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.725639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.951730 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -203.593 Base-Backbone interact. energy: -0.633 local terms energy: -195.289208 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -648.797764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.797764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.943654 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -213.247 Base-Backbone interact. energy: -0.012 local terms energy: -205.090140 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -664.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.333016 (E_RNA) where: Base-Base interactions energy: -461.443 where: short stacking energy: -218.764 Base-Backbone interact. energy: -0.012 local terms energy: -203.877182 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -565.375796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794080 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -168.639 Base-Backbone interact. energy: 0.650 local terms energy: -182.339863 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 2.418 (S_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: 80 Temperature: 1.250000 Total energy: -620.478170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.478170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.871926 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -194.037 Base-Backbone interact. energy: 0.008 local terms energy: -169.232091 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -589.749442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130430 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.820 local terms energy: -172.618347 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -568.839195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644180 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.833 local terms energy: -174.425433 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -724.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.994882 (E_RNA) where: Base-Base interactions energy: -500.078 where: short stacking energy: -224.677 Base-Backbone interact. energy: -0.337 local terms energy: -224.579825 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -66.093 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -708.709344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.709344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.088593 (E_RNA) where: Base-Base interactions energy: -495.147 where: short stacking energy: -230.770 Base-Backbone interact. energy: 1.118 local terms energy: -215.059591 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -63.618 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -690.704159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.704159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.998230 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -214.534 Base-Backbone interact. energy: -0.752 local terms energy: -217.253520 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -670.530956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.530956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.287456 (E_RNA) where: Base-Base interactions energy: -457.392 where: short stacking energy: -207.618 Base-Backbone interact. energy: -0.671 local terms energy: -213.223771 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -55.287 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -643.052314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.052314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.863123 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -197.666 Base-Backbone interact. energy: 0.455 local terms energy: -206.213775 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -58.906 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -665.784728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.784728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.945424 (E_RNA) where: Base-Base interactions energy: -460.814 where: short stacking energy: -215.871 Base-Backbone interact. energy: -0.889 local terms energy: -204.242818 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -580.735001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107035 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -167.233 Base-Backbone interact. energy: 0.676 local terms energy: -166.065670 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -619.378209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.378209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.834402 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.555 local terms energy: -190.181290 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -52.544 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: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -611.557325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.557325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.333583 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.797 local terms energy: -201.163432 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -51.464 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -570.518332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952386 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -186.853 Base-Backbone interact. energy: -1.114 local terms energy: -158.037916 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 1.434 (S_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: 82 Temperature: 0.900000 Total energy: -725.919147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.919147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.048164 (E_RNA) where: Base-Base interactions energy: -494.418 where: short stacking energy: -223.080 Base-Backbone interact. energy: -0.168 local terms energy: -231.461482 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -60.211 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -716.337441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.337441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.591550 (E_RNA) where: Base-Base interactions energy: -498.791 where: short stacking energy: -226.874 Base-Backbone interact. energy: -0.446 local terms energy: -217.354268 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -703.182606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.182606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.745801 (E_RNA) where: Base-Base interactions energy: -489.226 where: short stacking energy: -228.436 Base-Backbone interact. energy: -0.699 local terms energy: -213.821470 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -666.108195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.108195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.334930 (E_RNA) where: Base-Base interactions energy: -460.791 where: short stacking energy: -212.840 Base-Backbone interact. energy: -0.408 local terms energy: -205.135125 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -647.478499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.478499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.924685 (E_RNA) where: Base-Base interactions energy: -449.285 where: short stacking energy: -197.107 Base-Backbone interact. energy: -1.221 local terms energy: -197.417902 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -674.168364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.168364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.726452 (E_RNA) where: Base-Base interactions energy: -458.591 where: short stacking energy: -215.904 Base-Backbone interact. energy: -1.188 local terms energy: -214.946921 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -636.287847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.287847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.689091 (E_RNA) where: Base-Base interactions energy: -453.977 where: short stacking energy: -196.127 Base-Backbone interact. energy: 2.065 local terms energy: -184.777014 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -576.846298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432381 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.639 local terms energy: -205.657678 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -597.472987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126808 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -183.035 Base-Backbone interact. energy: -0.039 local terms energy: -186.204517 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -560.233250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376283 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.154 local terms energy: -172.115280 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -41.426 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -749.469607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.469607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.567650 (E_RNA) where: Base-Base interactions energy: -517.048 where: short stacking energy: -236.649 Base-Backbone interact. energy: -0.326 local terms energy: -232.193528 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -69.631 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: 83 Temperature: 0.950000 Total energy: -709.052114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.052114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.503630 (E_RNA) where: Base-Base interactions energy: -483.523 where: short stacking energy: -234.686 Base-Backbone interact. energy: -0.080 local terms energy: -225.901398 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -679.443893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.443893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.871508 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -216.031 Base-Backbone interact. energy: -0.423 local terms energy: -206.660357 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -52.922 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -651.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.787736 (E_RNA) where: Base-Base interactions energy: -455.224 where: short stacking energy: -206.415 Base-Backbone interact. energy: 1.181 local terms energy: -197.744943 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -54.184 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -656.933845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.933845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.094822 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -203.447 Base-Backbone interact. energy: -0.081 local terms energy: -206.612579 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -54.858 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -649.807781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.807781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.937836 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -191.527 Base-Backbone interact. energy: 0.216 local terms energy: -206.842911 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -56.214 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -628.434884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.434884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.732240 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -192.220 Base-Backbone interact. energy: -0.790 local terms energy: -190.113804 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -52.481 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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -614.678161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.678161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017282 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -182.336 Base-Backbone interact. energy: 1.614 local terms energy: -196.228151 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -555.293785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300930 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.930 local terms energy: -185.933044 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 8.007 (S_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: 83 Temperature: 1.350000 Total energy: -567.465667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004160 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -168.751 Base-Backbone interact. energy: 1.047 local terms energy: -169.324745 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -43.142 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -714.979034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.979034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.292025 (E_RNA) where: Base-Base interactions energy: -489.461 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.269 local terms energy: -225.562713 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -700.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.096927 (E_RNA) where: Base-Base interactions energy: -480.028 where: short stacking energy: -223.323 Base-Backbone interact. energy: 0.064 local terms energy: -221.132156 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -62.320 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -671.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.259212 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.240 local terms energy: -206.343305 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -687.226278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.226278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.447676 (E_RNA) where: Base-Base interactions energy: -473.508 where: short stacking energy: -206.847 Base-Backbone interact. energy: 0.739 local terms energy: -214.679502 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -674.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.550432 (E_RNA) where: Base-Base interactions energy: -458.008 where: short stacking energy: -211.563 Base-Backbone interact. energy: -0.832 local terms energy: -216.710564 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -63.777 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -617.499639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.499639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.052891 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -187.388 Base-Backbone interact. energy: -1.008 local terms energy: -191.991628 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -642.000243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.000243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.405676 (E_RNA) where: Base-Base interactions energy: -451.207 where: short stacking energy: -213.641 Base-Backbone interact. energy: 0.009 local terms energy: -191.208496 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -622.755719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.755719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.221390 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -186.952 Base-Backbone interact. energy: 2.179 local terms energy: -190.324592 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -571.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572247 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.206 local terms energy: -181.017368 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -46.567 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -517.145728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.088080 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -150.108 Base-Backbone interact. energy: 0.046 local terms energy: -151.246935 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -718.827506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.827506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.148090 (E_RNA) where: Base-Base interactions energy: -488.205 where: short stacking energy: -238.094 Base-Backbone interact. energy: -0.004 local terms energy: -230.938553 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -683.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.819828 (E_RNA) where: Base-Base interactions energy: -475.013 where: short stacking energy: -213.187 Base-Backbone interact. energy: -1.267 local terms energy: -207.539604 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -699.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.290346 (E_RNA) where: Base-Base interactions energy: -485.410 where: short stacking energy: -215.841 Base-Backbone interact. energy: -0.121 local terms energy: -214.758646 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -685.748488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.748488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.155667 (E_RNA) where: Base-Base interactions energy: -468.400 where: short stacking energy: -208.822 Base-Backbone interact. energy: -0.134 local terms energy: -217.621209 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -689.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.405657 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -218.362 Base-Backbone interact. energy: -1.121 local terms energy: -225.726637 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -64.111 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -648.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.988339 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -208.635 Base-Backbone interact. energy: -0.407 local terms energy: -198.153332 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -631.351621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.351621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.471151 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -194.063 Base-Backbone interact. energy: 1.090 local terms energy: -207.443794 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -57.971 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -599.075624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157186 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -187.210 Base-Backbone interact. energy: -0.208 local terms energy: -179.553333 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -607.267141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.267704 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -199.564 Base-Backbone interact. energy: 0.062 local terms energy: -175.964139 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -59.156 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -533.084615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382024 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -169.476 Base-Backbone interact. energy: 0.269 local terms energy: -168.365149 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 4.297 (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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -719.781794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.781794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.058822 (E_RNA) where: Base-Base interactions energy: -496.851 where: short stacking energy: -236.660 Base-Backbone interact. energy: -0.001 local terms energy: -223.206940 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -64.592 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: 86 Temperature: 0.950000 Total energy: -689.867601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.867601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.125250 (E_RNA) where: Base-Base interactions energy: -481.328 where: short stacking energy: -221.062 Base-Backbone interact. energy: -0.878 local terms energy: -207.918783 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -699.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.555848 (E_RNA) where: Base-Base interactions energy: -476.275 where: short stacking energy: -220.349 Base-Backbone interact. energy: 0.223 local terms energy: -223.503304 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -61.213 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -688.370507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.370507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.444488 (E_RNA) where: Base-Base interactions energy: -469.784 where: short stacking energy: -211.397 Base-Backbone interact. energy: 0.381 local terms energy: -219.041471 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -665.343270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.343270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.562854 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -208.397 Base-Backbone interact. energy: 0.324 local terms energy: -209.421750 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -51.672 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -639.275489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.275489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.016426 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -183.930 Base-Backbone interact. energy: -1.846 local terms energy: -208.386914 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -642.231239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.231239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.489641 (E_RNA) where: Base-Base interactions energy: -452.469 where: short stacking energy: -203.931 Base-Backbone interact. energy: -0.882 local terms energy: -189.138396 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -57.407 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -608.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.624000 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -183.904 Base-Backbone interact. energy: -0.985 local terms energy: -190.576666 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -570.513711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858053 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -172.056 Base-Backbone interact. energy: 0.130 local terms energy: -177.486560 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -500.453099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.402638 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.392 local terms energy: -154.092879 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -727.309443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.309443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.535926 (E_RNA) where: Base-Base interactions energy: -497.018 where: short stacking energy: -233.146 Base-Backbone interact. energy: 0.248 local terms energy: -230.765637 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -694.045331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.045331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.237013 (E_RNA) where: Base-Base interactions energy: -478.125 where: short stacking energy: -218.349 Base-Backbone interact. energy: -1.256 local terms energy: -214.855518 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -61.961 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -683.242701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.242701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.896866 (E_RNA) where: Base-Base interactions energy: -458.783 where: short stacking energy: -214.127 Base-Backbone interact. energy: -1.364 local terms energy: -223.750476 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -672.174385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.174385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.451019 (E_RNA) where: Base-Base interactions energy: -463.086 where: short stacking energy: -212.263 Base-Backbone interact. energy: 2.253 local terms energy: -211.618493 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -56.808 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -649.198918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.198918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.581638 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -197.862 Base-Backbone interact. energy: -1.506 local terms energy: -201.136377 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -57.871 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -645.158320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.158320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.423656 (E_RNA) where: Base-Base interactions energy: -454.111 where: short stacking energy: -201.746 Base-Backbone interact. energy: 2.973 local terms energy: -194.286497 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -56.176 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -608.357616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771934 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -191.944 Base-Backbone interact. energy: -1.297 local terms energy: -179.645489 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -584.576891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885605 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.513 local terms energy: -167.966688 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -589.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638667 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -188.679 Base-Backbone interact. energy: -0.873 local terms energy: -192.350399 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -524.541532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689403 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -159.301 Base-Backbone interact. energy: -1.483 local terms energy: -170.216740 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -726.918837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.918837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.981257 (E_RNA) where: Base-Base interactions energy: -502.566 where: short stacking energy: -238.034 Base-Backbone interact. energy: 0.064 local terms energy: -224.479651 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -68.716 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -712.884705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.353189 (E_RNA) where: Base-Base interactions energy: -490.649 where: short stacking energy: -231.452 Base-Backbone interact. energy: -0.414 local terms energy: -222.290335 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -70.966 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -691.589782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.589782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.882144 (E_RNA) where: Base-Base interactions energy: -475.008 where: short stacking energy: -215.920 Base-Backbone interact. energy: -0.019 local terms energy: -216.855158 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -678.719677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.719677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.809474 (E_RNA) where: Base-Base interactions energy: -474.212 where: short stacking energy: -212.305 Base-Backbone interact. energy: -0.887 local terms energy: -203.710744 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -65.427 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -659.063806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.063806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.192522 (E_RNA) where: Base-Base interactions energy: -458.877 where: short stacking energy: -199.309 Base-Backbone interact. energy: -0.396 local terms energy: -199.919407 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -55.616 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -649.981855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.761783 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -203.962 Base-Backbone interact. energy: -1.263 local terms energy: -198.493765 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -55.819 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -618.691031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.232507 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -196.213 Base-Backbone interact. energy: -0.848 local terms energy: -193.003997 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -50.153 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -554.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168142 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -161.272 Base-Backbone interact. energy: -1.016 local terms energy: -169.975716 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 1.538 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -601.292957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650252 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -181.929 Base-Backbone interact. energy: -0.065 local terms energy: -175.580743 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -536.573193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.573193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364851 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.142 local terms energy: -177.227177 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -727.536164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.536164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.742520 (E_RNA) where: Base-Base interactions energy: -492.861 where: short stacking energy: -228.861 Base-Backbone interact. energy: -1.675 local terms energy: -233.206063 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -63.377 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: 89 Temperature: 0.950000 Total energy: -702.374767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.374767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.507253 (E_RNA) where: Base-Base interactions energy: -479.343 where: short stacking energy: -228.543 Base-Backbone interact. energy: 0.398 local terms energy: -223.562629 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -694.338185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.338185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.517352 (E_RNA) where: Base-Base interactions energy: -490.219 where: short stacking energy: -207.223 Base-Backbone interact. energy: -0.358 local terms energy: -203.940678 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -684.453105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.453105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.715329 (E_RNA) where: Base-Base interactions energy: -478.126 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.220 local terms energy: -206.368959 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -660.174971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.174971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.397576 (E_RNA) where: Base-Base interactions energy: -457.729 where: short stacking energy: -207.740 Base-Backbone interact. energy: -1.543 local terms energy: -201.125661 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -61.975 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -653.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.691110 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -201.627 Base-Backbone interact. energy: -0.588 local terms energy: -208.388751 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.880 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -644.484541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.484541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.075696 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -201.239 Base-Backbone interact. energy: 0.063 local terms energy: -200.832423 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -614.189731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.189731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.086107 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -184.351 Base-Backbone interact. energy: -1.532 local terms energy: -194.865749 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -53.519 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -585.926552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337143 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -191.619 Base-Backbone interact. energy: -0.660 local terms energy: -176.521985 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -528.985203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397953 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.230 local terms energy: -173.919823 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 5.413 (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: 90 Temperature: 0.900000 Total energy: -729.165015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.165015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.863763 (E_RNA) where: Base-Base interactions energy: -497.959 where: short stacking energy: -232.308 Base-Backbone interact. energy: 0.668 local terms energy: -232.572620 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -64.771 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -707.692071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.692071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.382651 (E_RNA) where: Base-Base interactions energy: -473.954 where: short stacking energy: -220.807 Base-Backbone interact. energy: -0.203 local terms energy: -234.225198 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -695.675450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.675450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.881593 (E_RNA) where: Base-Base interactions energy: -471.524 where: short stacking energy: -209.393 Base-Backbone interact. energy: -1.473 local terms energy: -222.884091 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -675.845566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.845566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.611574 (E_RNA) where: Base-Base interactions energy: -469.343 where: short stacking energy: -210.404 Base-Backbone interact. energy: 0.017 local terms energy: -207.284998 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -61.076 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -666.589035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.589035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.117944 (E_RNA) where: Base-Base interactions energy: -464.522 where: short stacking energy: -208.265 Base-Backbone interact. energy: -0.822 local terms energy: -201.774587 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -54.959 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -654.672578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.672578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.145107 (E_RNA) where: Base-Base interactions energy: -459.018 where: short stacking energy: -206.104 Base-Backbone interact. energy: -1.507 local terms energy: -194.620103 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -55.868 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -604.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648992 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -176.377 Base-Backbone interact. energy: 1.441 local terms energy: -184.695213 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -608.379701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013080 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -182.397 Base-Backbone interact. energy: -1.036 local terms energy: -183.672368 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -617.247994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.247994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.525405 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -183.742 Base-Backbone interact. energy: -1.468 local terms energy: -197.249550 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -512.106003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504539 (E_RNA) where: Base-Base interactions energy: -355.748 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.440 local terms energy: -160.316619 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -720.250232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.250232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.641212 (E_RNA) where: Base-Base interactions energy: -492.042 where: short stacking energy: -233.776 Base-Backbone interact. energy: 2.010 local terms energy: -230.609344 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -65.532 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -709.759344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.759344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.169624 (E_RNA) where: Base-Base interactions energy: -496.915 where: short stacking energy: -234.577 Base-Backbone interact. energy: -1.141 local terms energy: -212.113706 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -59.115 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -723.521563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.521563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.265421 (E_RNA) where: Base-Base interactions energy: -491.487 where: short stacking energy: -236.938 Base-Backbone interact. energy: -0.308 local terms energy: -232.470072 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -64.873 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -665.093761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.093761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.521594 (E_RNA) where: Base-Base interactions energy: -457.124 where: short stacking energy: -203.050 Base-Backbone interact. energy: 0.024 local terms energy: -208.421310 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -55.874 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: 91 Temperature: 1.100000 Total energy: -674.728242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.849562 (E_RNA) where: Base-Base interactions energy: -458.523 where: short stacking energy: -208.372 Base-Backbone interact. energy: -0.060 local terms energy: -216.266178 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -642.146454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.146454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.665451 (E_RNA) where: Base-Base interactions energy: -454.108 where: short stacking energy: -193.462 Base-Backbone interact. energy: -0.945 local terms energy: -187.613075 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -659.478053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.478053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.124974 (E_RNA) where: Base-Base interactions energy: -457.923 where: short stacking energy: -212.911 Base-Backbone interact. energy: -0.530 local terms energy: -201.672049 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -63.820 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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -637.831710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.831710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.982663 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -194.011 Base-Backbone interact. energy: -1.471 local terms energy: -207.189817 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -593.974046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.047250 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.792 local terms energy: -181.633441 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.253 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -531.422599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.422599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626596 (E_RNA) where: Base-Base interactions energy: -366.991 where: short stacking energy: -153.168 Base-Backbone interact. energy: -1.013 local terms energy: -164.622291 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -741.791942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.791942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.986732 (E_RNA) where: Base-Base interactions energy: -509.790 where: short stacking energy: -240.514 Base-Backbone interact. energy: -0.030 local terms energy: -232.167295 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -62.202 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -710.459755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.459755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.788688 (E_RNA) where: Base-Base interactions energy: -490.745 where: short stacking energy: -226.571 Base-Backbone interact. energy: -1.039 local terms energy: -219.004626 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -65.109 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -687.571679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.571679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.124359 (E_RNA) where: Base-Base interactions energy: -480.367 where: short stacking energy: -225.764 Base-Backbone interact. energy: -0.006 local terms energy: -207.750686 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -671.482779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.482779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.031639 (E_RNA) where: Base-Base interactions energy: -457.346 where: short stacking energy: -205.338 Base-Backbone interact. energy: -1.480 local terms energy: -213.205301 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -667.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.013882 (E_RNA) where: Base-Base interactions energy: -465.733 where: short stacking energy: -216.454 Base-Backbone interact. energy: -2.443 local terms energy: -199.838368 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -61.496 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -638.646885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.646885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.059247 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -185.880 Base-Backbone interact. energy: -0.806 local terms energy: -202.425037 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -644.649619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.649619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.610995 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -200.771 Base-Backbone interact. energy: -1.077 local terms energy: -202.564533 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -52.844 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -638.431924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.431924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.828884 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -191.527 Base-Backbone interact. energy: -0.270 local terms energy: -196.253298 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -596.817611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462147 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -182.859 Base-Backbone interact. energy: -0.104 local terms energy: -164.847454 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -549.071330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143393 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -175.974 Base-Backbone interact. energy: -0.784 local terms energy: -168.495659 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -53.628 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -717.963075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.963075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.289369 (E_RNA) where: Base-Base interactions energy: -493.215 where: short stacking energy: -218.527 Base-Backbone interact. energy: -0.203 local terms energy: -224.871870 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -62.070 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: 93 Temperature: 0.950000 Total energy: -727.468610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.468610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.731770 (E_RNA) where: Base-Base interactions energy: -493.262 where: short stacking energy: -233.842 Base-Backbone interact. energy: 1.434 local terms energy: -235.904195 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -687.566862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.566862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.064910 (E_RNA) where: Base-Base interactions energy: -476.946 where: short stacking energy: -221.578 Base-Backbone interact. energy: -0.259 local terms energy: -210.859626 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -59.943 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -705.707984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.707984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.829188 (E_RNA) where: Base-Base interactions energy: -488.567 where: short stacking energy: -229.601 Base-Backbone interact. energy: -0.442 local terms energy: -216.819841 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -665.017795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.017795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.198423 (E_RNA) where: Base-Base interactions energy: -461.836 where: short stacking energy: -202.406 Base-Backbone interact. energy: 1.436 local terms energy: -204.799028 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -650.813485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.813485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.077480 (E_RNA) where: Base-Base interactions energy: -452.449 where: short stacking energy: -211.245 Base-Backbone interact. energy: 0.207 local terms energy: -198.835303 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -625.079284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.079284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.159680 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -181.470 Base-Backbone interact. energy: -0.791 local terms energy: -196.034268 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -50.506 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -634.767109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.767109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.511552 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -199.717 Base-Backbone interact. energy: 1.024 local terms energy: -200.025209 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -55.038 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -588.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332393 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -189.328 Base-Backbone interact. energy: -0.178 local terms energy: -171.013956 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -550.532921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.532921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736018 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -167.685 Base-Backbone interact. energy: 0.282 local terms energy: -166.030661 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -42.562 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -729.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.302075 (E_RNA) where: Base-Base interactions energy: -498.824 where: short stacking energy: -245.695 Base-Backbone interact. energy: -1.573 local terms energy: -229.905319 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -715.900777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.900777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.367394 (E_RNA) where: Base-Base interactions energy: -483.404 where: short stacking energy: -231.552 Base-Backbone interact. energy: -0.636 local terms energy: -232.327651 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -67.322 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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -697.137917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.137917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.406784 (E_RNA) where: Base-Base interactions energy: -482.501 where: short stacking energy: -226.693 Base-Backbone interact. energy: -0.851 local terms energy: -214.055060 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -60.709 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -673.787157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.787157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.019417 (E_RNA) where: Base-Base interactions energy: -463.829 where: short stacking energy: -220.214 Base-Backbone interact. energy: 0.822 local terms energy: -211.012864 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -62.873 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: 94 Temperature: 1.100000 Total energy: -683.306962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.306962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.604706 (E_RNA) where: Base-Base interactions energy: -475.696 where: short stacking energy: -224.253 Base-Backbone interact. energy: -0.484 local terms energy: -207.424502 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -635.016350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.016350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.315385 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -196.525 Base-Backbone interact. energy: -0.065 local terms energy: -199.479927 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -57.930 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -637.311761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.311761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.732904 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -193.357 Base-Backbone interact. energy: -0.584 local terms energy: -193.573554 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -600.396383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454070 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -190.381 Base-Backbone interact. energy: -0.562 local terms energy: -178.455693 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -583.886918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973894 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -171.495 Base-Backbone interact. energy: 2.425 local terms energy: -185.761853 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.731 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -567.157683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730052 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -176.589 Base-Backbone interact. energy: 0.134 local terms energy: -175.791488 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -51.965 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -705.457831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.457831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.869804 (E_RNA) where: Base-Base interactions energy: -479.512 where: short stacking energy: -220.146 Base-Backbone interact. energy: -1.471 local terms energy: -224.887073 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -720.800348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.800348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.223611 (E_RNA) where: Base-Base interactions energy: -483.216 where: short stacking energy: -223.405 Base-Backbone interact. energy: -0.023 local terms energy: -238.984171 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -685.641169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.641169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.497061 (E_RNA) where: Base-Base interactions energy: -464.090 where: short stacking energy: -205.440 Base-Backbone interact. energy: -0.941 local terms energy: -221.466177 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -688.142303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.339351 (E_RNA) where: Base-Base interactions energy: -472.700 where: short stacking energy: -215.029 Base-Backbone interact. energy: -1.689 local terms energy: -213.950156 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -64.426 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -659.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.604165 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -199.687 Base-Backbone interact. energy: -2.154 local terms energy: -214.091305 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -60.985 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -644.924122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.924122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.374480 (E_RNA) where: Base-Base interactions energy: -457.099 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.311 local terms energy: -187.964367 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -53.861 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -647.066277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.066277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.472837 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -208.933 Base-Backbone interact. energy: -0.606 local terms energy: -210.078641 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -585.297849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086646 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -182.390 Base-Backbone interact. energy: -1.210 local terms energy: -189.441411 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 2.789 (S_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: 95 Temperature: 1.300000 Total energy: -614.137457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.137457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.736817 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -179.598 Base-Backbone interact. energy: -0.127 local terms energy: -198.920212 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -545.600053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936400 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -170.106 Base-Backbone interact. energy: -2.180 local terms energy: -179.169046 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -50.020 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -732.444168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.444168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.211914 (E_RNA) where: Base-Base interactions energy: -499.656 where: short stacking energy: -227.022 Base-Backbone interact. energy: 0.313 local terms energy: -233.868710 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -713.719429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.719429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.071005 (E_RNA) where: Base-Base interactions energy: -494.695 where: short stacking energy: -221.027 Base-Backbone interact. energy: -1.789 local terms energy: -217.586768 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -61.584 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -694.859928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.859928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.140526 (E_RNA) where: Base-Base interactions energy: -477.401 where: short stacking energy: -217.215 Base-Backbone interact. energy: -0.021 local terms energy: -217.718899 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -678.392757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.392757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.941325 (E_RNA) where: Base-Base interactions energy: -469.206 where: short stacking energy: -213.026 Base-Backbone interact. energy: 0.430 local terms energy: -210.165598 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -656.759886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.759886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.557726 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -204.977 Base-Backbone interact. energy: -0.686 local terms energy: -208.147943 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -637.048711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.048711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.895962 (E_RNA) where: Base-Base interactions energy: -436.717 where: short stacking energy: -204.551 Base-Backbone interact. energy: -0.017 local terms energy: -201.161962 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -60.189 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: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -642.949645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.949645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969556 (E_RNA) where: Base-Base interactions energy: -446.673 where: short stacking energy: -221.362 Base-Backbone interact. energy: 1.591 local terms energy: -198.887325 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -62.167 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -608.275369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.068714 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -198.397 Base-Backbone interact. energy: -0.442 local terms energy: -182.123325 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -53.156 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -591.783409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599046 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -184.824 Base-Backbone interact. energy: -2.321 local terms energy: -184.239646 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -46.059 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: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -560.191084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.698484 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -171.103 Base-Backbone interact. energy: 0.352 local terms energy: -170.726963 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -735.712825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.712825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.863237 (E_RNA) where: Base-Base interactions energy: -500.441 where: short stacking energy: -241.508 Base-Backbone interact. energy: -0.047 local terms energy: -235.374484 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -64.574 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: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -721.474051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.474051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.789150 (E_RNA) where: Base-Base interactions energy: -496.210 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.030 local terms energy: -225.548618 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -63.950 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: 97 Temperature: 1.000000 Total energy: -676.184381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.184381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.459818 (E_RNA) where: Base-Base interactions energy: -464.267 where: short stacking energy: -191.226 Base-Backbone interact. energy: -0.196 local terms energy: -211.996549 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -685.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.504120 (E_RNA) where: Base-Base interactions energy: -477.478 where: short stacking energy: -213.320 Base-Backbone interact. energy: 1.051 local terms energy: -210.077139 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -61.727 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -660.763473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.763473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.992560 (E_RNA) where: Base-Base interactions energy: -453.996 where: short stacking energy: -211.854 Base-Backbone interact. energy: -1.309 local terms energy: -205.687860 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -635.973064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.973064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.403675 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -191.517 Base-Backbone interact. energy: -0.172 local terms energy: -198.021322 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -602.595651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967233 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -184.154 Base-Backbone interact. energy: -0.431 local terms energy: -200.343702 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -608.840928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.840928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519478 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -187.873 Base-Backbone interact. energy: -0.496 local terms energy: -180.759195 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -599.040382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292661 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -189.346 Base-Backbone interact. energy: -0.321 local terms energy: -189.497588 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -546.873889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670052 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.448 local terms energy: -173.447438 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 2.796 (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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -725.983045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.983045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.107541 (E_RNA) where: Base-Base interactions energy: -507.292 where: short stacking energy: -229.179 Base-Backbone interact. energy: -0.070 local terms energy: -218.745493 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -736.128055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.128055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.301791 (E_RNA) where: Base-Base interactions energy: -508.053 where: short stacking energy: -220.402 Base-Backbone interact. energy: -0.460 local terms energy: -227.789338 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -68.649 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -697.410109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.410109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.783695 (E_RNA) where: Base-Base interactions energy: -490.645 where: short stacking energy: -228.299 Base-Backbone interact. energy: -0.024 local terms energy: -207.114639 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -62.263 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -667.846720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.846720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108852 (E_RNA) where: Base-Base interactions energy: -472.806 where: short stacking energy: -209.407 Base-Backbone interact. energy: -0.100 local terms energy: -195.202890 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -658.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.953693 (E_RNA) where: Base-Base interactions energy: -457.371 where: short stacking energy: -206.814 Base-Backbone interact. energy: -0.414 local terms energy: -201.168178 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -651.931078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.931078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.175886 (E_RNA) where: Base-Base interactions energy: -461.598 where: short stacking energy: -205.539 Base-Backbone interact. energy: -0.190 local terms energy: -190.387776 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -57.542 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -632.691642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.691642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.942395 (E_RNA) where: Base-Base interactions energy: -449.276 where: short stacking energy: -196.204 Base-Backbone interact. energy: 1.709 local terms energy: -185.375793 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.041 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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -615.893597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.116868 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -190.914 Base-Backbone interact. energy: -0.191 local terms energy: -190.341865 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -624.611953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.611953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.212353 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -202.743 Base-Backbone interact. energy: -0.134 local terms energy: -199.987230 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -553.438989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004645 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -159.690 Base-Backbone interact. energy: 0.222 local terms energy: -177.189266 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -42.650 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: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -727.402188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.402188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.499137 (E_RNA) where: Base-Base interactions energy: -490.753 where: short stacking energy: -229.029 Base-Backbone interact. energy: 0.268 local terms energy: -237.014271 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -717.277908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.277908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.535941 (E_RNA) where: Base-Base interactions energy: -495.239 where: short stacking energy: -216.704 Base-Backbone interact. energy: -0.493 local terms energy: -221.803265 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -694.079583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.079583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.601897 (E_RNA) where: Base-Base interactions energy: -473.868 where: short stacking energy: -231.724 Base-Backbone interact. energy: -0.004 local terms energy: -220.729486 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -676.520111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.520111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.261009 (E_RNA) where: Base-Base interactions energy: -462.714 where: short stacking energy: -214.909 Base-Backbone interact. energy: 0.126 local terms energy: -214.673219 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -56.826 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -654.073817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.346419 (E_RNA) where: Base-Base interactions energy: -446.627 where: short stacking energy: -199.108 Base-Backbone interact. energy: -0.748 local terms energy: -206.971376 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -54.922 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -656.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.939158 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -201.033 Base-Backbone interact. energy: -0.594 local terms energy: -206.882954 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -58.661 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -651.513859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.581345 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -195.749 Base-Backbone interact. energy: -0.148 local terms energy: -210.221055 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -615.539484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.539484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.837853 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -194.584 Base-Backbone interact. energy: -0.112 local terms energy: -184.276128 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -607.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552629 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -189.227 Base-Backbone interact. energy: -0.863 local terms energy: -180.377489 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -527.441790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.441790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207720 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.805 local terms energy: -153.290629 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -35.040 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: 100 Temperature: 0.900000 Total energy: -744.792770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.792770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.937818 (E_RNA) where: Base-Base interactions energy: -520.413 where: short stacking energy: -235.127 Base-Backbone interact. energy: -0.744 local terms energy: -223.780478 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -68.723 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: 100 Temperature: 0.950000 Total energy: -711.573471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.573471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.351476 (E_RNA) where: Base-Base interactions energy: -489.358 where: short stacking energy: -222.457 Base-Backbone interact. energy: -0.214 local terms energy: -222.779600 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -59.822 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -685.816676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.432646 (E_RNA) where: Base-Base interactions energy: -473.634 where: short stacking energy: -213.097 Base-Backbone interact. energy: -0.408 local terms energy: -212.390498 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -684.662050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.662050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.998138 (E_RNA) where: Base-Base interactions energy: -480.311 where: short stacking energy: -220.226 Base-Backbone interact. energy: -0.506 local terms energy: -204.181013 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -660.447978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.447978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.906570 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -205.197 Base-Backbone interact. energy: -1.174 local terms energy: -216.048565 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -650.099951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.099951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.486005 (E_RNA) where: Base-Base interactions energy: -447.915 where: short stacking energy: -204.269 Base-Backbone interact. energy: 1.687 local terms energy: -204.258054 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -57.169 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -624.523474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.523474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.753317 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -185.944 Base-Backbone interact. energy: -1.714 local terms energy: -191.969079 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -618.128038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.128038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.510493 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -194.933 Base-Backbone interact. energy: 0.475 local terms energy: -191.246846 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -604.643886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.643886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132660 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -197.819 Base-Backbone interact. energy: -0.988 local terms energy: -181.960699 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -525.673024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.673024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167200 (E_RNA) where: Base-Base interactions energy: -369.498 where: short stacking energy: -164.471 Base-Backbone interact. energy: 0.633 local terms energy: -159.302950 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -723.904694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.904694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.190499 (E_RNA) where: Base-Base interactions energy: -495.643 where: short stacking energy: -222.459 Base-Backbone interact. energy: -0.284 local terms energy: -228.263735 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -697.207640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.207640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.618179 (E_RNA) where: Base-Base interactions energy: -474.407 where: short stacking energy: -205.059 Base-Backbone interact. energy: -1.316 local terms energy: -221.894994 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -60.703 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -712.985464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.985464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.305368 (E_RNA) where: Base-Base interactions energy: -486.761 where: short stacking energy: -230.805 Base-Backbone interact. energy: -0.636 local terms energy: -225.908468 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -663.497472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.497472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.113776 (E_RNA) where: Base-Base interactions energy: -446.174 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.804 local terms energy: -217.136158 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -62.523 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: 101 Temperature: 1.100000 Total energy: -661.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.654847 (E_RNA) where: Base-Base interactions energy: -456.468 where: short stacking energy: -207.461 Base-Backbone interact. energy: -0.092 local terms energy: -205.095126 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -60.471 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -658.403087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.403087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.905628 (E_RNA) where: Base-Base interactions energy: -462.351 where: short stacking energy: -204.476 Base-Backbone interact. energy: -1.065 local terms energy: -195.489619 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -59.719 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -637.650562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.650562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.406978 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -196.500 Base-Backbone interact. energy: -0.187 local terms energy: -192.611543 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -623.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.929191 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -199.329 Base-Backbone interact. energy: 1.958 local terms energy: -193.921180 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -567.509467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085001 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -173.484 Base-Backbone interact. energy: 0.636 local terms energy: -169.188883 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.844 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -528.148218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848913 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -144.667 Base-Backbone interact. energy: -1.757 local terms energy: -175.217307 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 3.701 (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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -719.566778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.566778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.798725 (E_RNA) where: Base-Base interactions energy: -493.244 where: short stacking energy: -221.170 Base-Backbone interact. energy: -0.588 local terms energy: -225.966644 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -721.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.028378 (E_RNA) where: Base-Base interactions energy: -489.184 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.116 local terms energy: -231.728486 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -64.231 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -688.261321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.261321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.385507 (E_RNA) where: Base-Base interactions energy: -464.431 where: short stacking energy: -215.171 Base-Backbone interact. energy: -2.320 local terms energy: -221.634968 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -60.918 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -693.837008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.837008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.596038 (E_RNA) where: Base-Base interactions energy: -468.444 where: short stacking energy: -231.717 Base-Backbone interact. energy: 0.943 local terms energy: -227.095102 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -65.660 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -670.015270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.015270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.239582 (E_RNA) where: Base-Base interactions energy: -479.010 where: short stacking energy: -214.481 Base-Backbone interact. energy: 2.898 local terms energy: -194.127979 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -646.973460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.973460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.588281 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -203.115 Base-Backbone interact. energy: -1.346 local terms energy: -203.126351 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -620.499061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.478812 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -193.679 Base-Backbone interact. energy: 2.612 local terms energy: -187.330961 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -53.930 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -607.107626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.107626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.195193 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -184.412 Base-Backbone interact. energy: -0.041 local terms energy: -194.727451 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -54.617 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -596.613690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242589 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -182.419 Base-Backbone interact. energy: -0.229 local terms energy: -173.944828 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -547.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183001 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -157.486 Base-Backbone interact. energy: 3.158 local terms energy: -167.914027 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -719.800322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.800322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.218203 (E_RNA) where: Base-Base interactions energy: -491.712 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.360 local terms energy: -228.146900 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -68.125 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -728.896263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.896263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.548713 (E_RNA) where: Base-Base interactions energy: -501.508 where: short stacking energy: -223.258 Base-Backbone interact. energy: -1.132 local terms energy: -226.908058 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -688.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.125919 (E_RNA) where: Base-Base interactions energy: -465.655 where: short stacking energy: -216.389 Base-Backbone interact. energy: -0.221 local terms energy: -223.250396 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -683.079440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.079440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.534025 (E_RNA) where: Base-Base interactions energy: -465.320 where: short stacking energy: -209.787 Base-Backbone interact. energy: -0.844 local terms energy: -217.370444 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -670.009870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.009870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.523676 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.343 local terms energy: -214.895955 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -56.797 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: 103 Temperature: 1.150000 Total energy: -666.309531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.309531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.656717 (E_RNA) where: Base-Base interactions energy: -459.505 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.596 local terms energy: -206.555135 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -55.874 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: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -612.364760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.364760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.488761 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -190.018 Base-Backbone interact. energy: 0.607 local terms energy: -179.296283 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -630.008982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.008982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.130871 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -207.620 Base-Backbone interact. energy: -0.227 local terms energy: -196.771529 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -592.297101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504751 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -162.439 Base-Backbone interact. energy: -2.257 local terms energy: -186.915883 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -533.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.150794 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -142.073 Base-Backbone interact. energy: 0.022 local terms energy: -177.403905 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -35.343 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -725.179012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.179012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.502571 (E_RNA) where: Base-Base interactions energy: -513.307 where: short stacking energy: -242.935 Base-Backbone interact. energy: -0.149 local terms energy: -212.046788 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -713.731235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.731235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.918334 (E_RNA) where: Base-Base interactions energy: -501.385 where: short stacking energy: -230.507 Base-Backbone interact. energy: 0.077 local terms energy: -212.610310 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -61.099 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -692.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.378548 (E_RNA) where: Base-Base interactions energy: -474.265 where: short stacking energy: -222.963 Base-Backbone interact. energy: -0.251 local terms energy: -217.862489 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -667.658942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.023298 (E_RNA) where: Base-Base interactions energy: -461.532 where: short stacking energy: -216.562 Base-Backbone interact. energy: -0.315 local terms energy: -206.175720 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -60.125 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -659.713856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.713856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.293450 (E_RNA) where: Base-Base interactions energy: -450.934 where: short stacking energy: -214.047 Base-Backbone interact. energy: -0.427 local terms energy: -208.932104 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -61.497 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -662.474003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.474003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.180421 (E_RNA) where: Base-Base interactions energy: -457.497 where: short stacking energy: -199.197 Base-Backbone interact. energy: 1.566 local terms energy: -207.249579 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -629.611510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.611510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.860376 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -196.343 Base-Backbone interact. energy: 0.300 local terms energy: -194.515279 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -52.112 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -597.028476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062604 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -178.695 Base-Backbone interact. energy: -0.114 local terms energy: -183.425041 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -596.612201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402226 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -180.703 Base-Backbone interact. energy: -0.236 local terms energy: -186.886537 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -51.595 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -559.812736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654149 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -161.881 Base-Backbone interact. energy: -1.015 local terms energy: -188.119312 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -735.151136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.151136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.224771 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -232.177 Base-Backbone interact. energy: -0.283 local terms energy: -235.689248 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -718.510647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.510647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.714177 (E_RNA) where: Base-Base interactions energy: -505.581 where: short stacking energy: -239.985 Base-Backbone interact. energy: -0.301 local terms energy: -212.832197 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -679.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.336432 (E_RNA) where: Base-Base interactions energy: -475.397 where: short stacking energy: -217.627 Base-Backbone interact. energy: -0.008 local terms energy: -203.930936 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -678.440426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.440426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.963286 (E_RNA) where: Base-Base interactions energy: -459.747 where: short stacking energy: -214.947 Base-Backbone interact. energy: -0.645 local terms energy: -218.570726 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -653.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.063757 (E_RNA) where: Base-Base interactions energy: -456.648 where: short stacking energy: -196.151 Base-Backbone interact. energy: 1.687 local terms energy: -199.102716 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -55.270 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -657.042659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.042659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.293196 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -194.389 Base-Backbone interact. energy: 0.092 local terms energy: -213.433050 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -60.138 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -625.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.196959 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -198.168 Base-Backbone interact. energy: -0.050 local terms energy: -184.192732 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.338 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -601.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039430 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.155 local terms energy: -188.287959 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -583.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734409 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -183.334 Base-Backbone interact. energy: -0.268 local terms energy: -182.128221 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -533.104808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.104808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952918 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -156.865 Base-Backbone interact. energy: 0.241 local terms energy: -160.765638 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -38.252 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -720.225719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.225719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.910501 (E_RNA) where: Base-Base interactions energy: -481.115 where: short stacking energy: -225.262 Base-Backbone interact. energy: -0.622 local terms energy: -239.174024 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -61.930 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -708.024585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.024585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.352896 (E_RNA) where: Base-Base interactions energy: -498.568 where: short stacking energy: -228.503 Base-Backbone interact. energy: -0.703 local terms energy: -209.081437 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -62.154 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -699.259189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.792123 (E_RNA) where: Base-Base interactions energy: -474.879 where: short stacking energy: -216.273 Base-Backbone interact. energy: -0.004 local terms energy: -224.909596 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -65.215 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -672.612742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.612742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.341194 (E_RNA) where: Base-Base interactions energy: -470.905 where: short stacking energy: -204.143 Base-Backbone interact. energy: -0.050 local terms energy: -202.386537 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -61.473 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -667.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.201840 (E_RNA) where: Base-Base interactions energy: -451.266 where: short stacking energy: -207.454 Base-Backbone interact. energy: -1.175 local terms energy: -215.760896 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -627.017037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.017037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.544008 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -198.654 Base-Backbone interact. energy: 0.146 local terms energy: -201.278149 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -54.004 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -643.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.982273 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -195.729 Base-Backbone interact. energy: 0.710 local terms energy: -201.113932 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -610.053584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.362324 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -181.502 Base-Backbone interact. energy: -0.845 local terms energy: -183.229438 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -43.208 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -595.931906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411878 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.517 local terms energy: -188.071214 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -551.222847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997776 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -168.756 Base-Backbone interact. energy: -1.203 local terms energy: -163.192657 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -723.575367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.575367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.147736 (E_RNA) where: Base-Base interactions energy: -486.693 where: short stacking energy: -229.725 Base-Backbone interact. energy: -0.541 local terms energy: -237.914046 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -65.365 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -712.114454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.114454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.623069 (E_RNA) where: Base-Base interactions energy: -487.456 where: short stacking energy: -228.630 Base-Backbone interact. energy: -0.131 local terms energy: -225.035453 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -65.962 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -703.944758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.944758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.642358 (E_RNA) where: Base-Base interactions energy: -483.908 where: short stacking energy: -233.154 Base-Backbone interact. energy: -0.083 local terms energy: -220.651701 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -69.046 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -686.465836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.465836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.695339 (E_RNA) where: Base-Base interactions energy: -478.969 where: short stacking energy: -217.035 Base-Backbone interact. energy: -0.818 local terms energy: -206.908283 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -664.018305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.018305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.234158 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -207.431 Base-Backbone interact. energy: -0.424 local terms energy: -214.197643 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -57.712 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -641.349301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.349301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.503102 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -187.879 Base-Backbone interact. energy: -0.185 local terms energy: -198.450749 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -628.724134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.724134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.143549 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -193.743 Base-Backbone interact. energy: -0.745 local terms energy: -202.041521 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -53.927 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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -637.773619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.773619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.706967 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -201.250 Base-Backbone interact. energy: -0.109 local terms energy: -190.558616 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -591.655696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459107 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -181.775 Base-Backbone interact. energy: -0.301 local terms energy: -175.239099 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -527.764217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778133 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.677 local terms energy: -159.796134 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -723.438282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.438282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.554519 (E_RNA) where: Base-Base interactions energy: -507.176 where: short stacking energy: -240.608 Base-Backbone interact. energy: 0.059 local terms energy: -216.437229 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -63.890 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -718.586336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.586336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.008180 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -213.772 Base-Backbone interact. energy: 0.173 local terms energy: -235.440552 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -61.001 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -691.980304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.980304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.379411 (E_RNA) where: Base-Base interactions energy: -474.955 where: short stacking energy: -216.457 Base-Backbone interact. energy: -0.260 local terms energy: -217.164884 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -59.477 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: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -691.638666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.638666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.887229 (E_RNA) where: Base-Base interactions energy: -474.320 where: short stacking energy: -227.297 Base-Backbone interact. energy: -0.008 local terms energy: -217.558581 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -644.260923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.630903 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -202.751 Base-Backbone interact. energy: 0.084 local terms energy: -205.231195 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -673.561172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.561172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.849902 (E_RNA) where: Base-Base interactions energy: -469.492 where: short stacking energy: -209.877 Base-Backbone interact. energy: 1.951 local terms energy: -206.308813 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -620.695154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.695154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.856625 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -200.362 Base-Backbone interact. energy: 0.771 local terms energy: -184.674674 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -54.795 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -594.369739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.369739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006434 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -189.685 Base-Backbone interact. energy: -0.358 local terms energy: -168.292421 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -616.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565888 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -178.984 Base-Backbone interact. energy: 0.648 local terms energy: -190.251346 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -530.129430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.944082 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.478 local terms energy: -162.623218 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -33.523 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -733.322074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.322074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.531956 (E_RNA) where: Base-Base interactions energy: -500.373 where: short stacking energy: -229.711 Base-Backbone interact. energy: -0.025 local terms energy: -233.134169 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -692.427741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.427741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.549099 (E_RNA) where: Base-Base interactions energy: -472.847 where: short stacking energy: -212.492 Base-Backbone interact. energy: 1.133 local terms energy: -220.834426 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -54.256 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -716.848838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.848838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.256997 (E_RNA) where: Base-Base interactions energy: -494.470 where: short stacking energy: -230.343 Base-Backbone interact. energy: -0.093 local terms energy: -222.694142 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -62.715 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -691.270986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.270986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.822965 (E_RNA) where: Base-Base interactions energy: -476.389 where: short stacking energy: -223.567 Base-Backbone interact. energy: -1.530 local terms energy: -213.903232 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -62.898 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -669.669145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.669145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.796345 (E_RNA) where: Base-Base interactions energy: -458.199 where: short stacking energy: -203.206 Base-Backbone interact. energy: -0.128 local terms energy: -211.468838 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -661.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.715633 (E_RNA) where: Base-Base interactions energy: -458.737 where: short stacking energy: -208.258 Base-Backbone interact. energy: -0.678 local terms energy: -202.300613 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -646.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.179357 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -190.492 Base-Backbone interact. energy: -0.368 local terms energy: -210.351702 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -636.779939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.779939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.817099 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -193.480 Base-Backbone interact. energy: -1.143 local terms energy: -192.134126 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -597.779048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390200 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.138 local terms energy: -184.577733 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -57.435 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -548.160437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.471733 (E_RNA) where: Base-Base interactions energy: -376.845 where: short stacking energy: -167.115 Base-Backbone interact. energy: -1.009 local terms energy: -171.617810 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -720.407615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.407615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.679249 (E_RNA) where: Base-Base interactions energy: -502.854 where: short stacking energy: -230.798 Base-Backbone interact. energy: -1.293 local terms energy: -216.531736 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -728.293330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.293330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.426368 (E_RNA) where: Base-Base interactions energy: -490.492 where: short stacking energy: -230.498 Base-Backbone interact. energy: -0.074 local terms energy: -237.860274 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -70.780 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -699.774607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.774607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.257385 (E_RNA) where: Base-Base interactions energy: -472.810 where: short stacking energy: -227.176 Base-Backbone interact. energy: -0.504 local terms energy: -226.943423 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -66.280 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: 110 Temperature: 1.050000 Total energy: -679.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.690480 (E_RNA) where: Base-Base interactions energy: -466.353 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.777 local terms energy: -212.560227 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -59.947 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: 110 Temperature: 1.100000 Total energy: -660.719127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.719127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.112645 (E_RNA) where: Base-Base interactions energy: -451.662 where: short stacking energy: -190.090 Base-Backbone interact. energy: -0.757 local terms energy: -208.693954 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -56.087 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -655.956506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.956506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.391876 (E_RNA) where: Base-Base interactions energy: -465.474 where: short stacking energy: -225.325 Base-Backbone interact. energy: -0.039 local terms energy: -190.879145 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -62.650 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -620.768864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.768864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.397103 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -196.767 Base-Backbone interact. energy: -0.207 local terms energy: -193.997740 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -612.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352679 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -192.492 Base-Backbone interact. energy: -0.148 local terms energy: -183.753769 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -54.286 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -566.463398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.463398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551025 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -180.340 Base-Backbone interact. energy: 0.299 local terms energy: -163.115360 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -45.462 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -541.121220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727117 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -165.890 Base-Backbone interact. energy: -1.375 local terms energy: -159.732412 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -43.391 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -718.450945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.450945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.618130 (E_RNA) where: Base-Base interactions energy: -492.574 where: short stacking energy: -237.857 Base-Backbone interact. energy: -1.951 local terms energy: -224.093270 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -714.709057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.709057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.100353 (E_RNA) where: Base-Base interactions energy: -497.999 where: short stacking energy: -231.359 Base-Backbone interact. energy: -0.280 local terms energy: -216.820486 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -712.949416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.949416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.300729 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -224.751 Base-Backbone interact. energy: -0.009 local terms energy: -217.780179 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -689.709978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.709978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.100692 (E_RNA) where: Base-Base interactions energy: -473.945 where: short stacking energy: -210.077 Base-Backbone interact. energy: 1.228 local terms energy: -217.383062 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -664.884162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.884162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.343648 (E_RNA) where: Base-Base interactions energy: -461.309 where: short stacking energy: -209.090 Base-Backbone interact. energy: -1.345 local terms energy: -202.689392 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -643.622032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.622032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.030566 (E_RNA) where: Base-Base interactions energy: -458.545 where: short stacking energy: -212.502 Base-Backbone interact. energy: 3.436 local terms energy: -188.921757 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -643.739445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.739445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.610617 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -202.404 Base-Backbone interact. energy: -0.551 local terms energy: -203.419346 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -616.459460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.459460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954963 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -203.365 Base-Backbone interact. energy: 0.272 local terms energy: -173.157387 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -578.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748496 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -168.024 Base-Backbone interact. energy: 3.044 local terms energy: -178.956633 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -555.326985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933227 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -158.658 Base-Backbone interact. energy: 0.662 local terms energy: -168.849947 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -721.265209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.265209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.403375 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -238.752 Base-Backbone interact. energy: -1.144 local terms energy: -230.226184 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -691.685563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.685563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.075157 (E_RNA) where: Base-Base interactions energy: -474.066 where: short stacking energy: -204.603 Base-Backbone interact. energy: -0.069 local terms energy: -217.940249 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -56.253 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: 112 Temperature: 1.000000 Total energy: -708.813671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.813671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.025131 (E_RNA) where: Base-Base interactions energy: -481.908 where: short stacking energy: -229.377 Base-Backbone interact. energy: -0.006 local terms energy: -227.111098 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -685.750763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.750763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.680285 (E_RNA) where: Base-Base interactions energy: -479.382 where: short stacking energy: -219.027 Base-Backbone interact. energy: -0.910 local terms energy: -206.388247 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -64.592 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -659.540983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.540983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.861813 (E_RNA) where: Base-Base interactions energy: -456.759 where: short stacking energy: -214.951 Base-Backbone interact. energy: -1.203 local terms energy: -201.899765 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -60.414 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -645.884325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.884325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.739100 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.106 local terms energy: -203.736202 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -55.014 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -655.005995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.005995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.806636 (E_RNA) where: Base-Base interactions energy: -449.410 where: short stacking energy: -196.035 Base-Backbone interact. energy: -1.164 local terms energy: -205.232027 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -60.697 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -624.339332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.339332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.565847 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -194.976 Base-Backbone interact. energy: -0.157 local terms energy: -200.162991 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -577.903456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500025 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -184.349 Base-Backbone interact. energy: 2.456 local terms energy: -176.487295 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -588.064136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718060 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.057 local terms energy: -182.626261 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -730.060975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.060975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.563746 (E_RNA) where: Base-Base interactions energy: -506.248 where: short stacking energy: -215.825 Base-Backbone interact. energy: 0.355 local terms energy: -224.670728 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -695.590929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.590929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.139029 (E_RNA) where: Base-Base interactions energy: -482.134 where: short stacking energy: -216.521 Base-Backbone interact. energy: -0.262 local terms energy: -213.742734 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -677.287334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.287334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.440076 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -211.405 Base-Backbone interact. energy: -0.796 local terms energy: -206.707295 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -653.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.530122 (E_RNA) where: Base-Base interactions energy: -452.790 where: short stacking energy: -199.740 Base-Backbone interact. energy: -1.403 local terms energy: -199.337623 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -652.495622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.495622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.138123 (E_RNA) where: Base-Base interactions energy: -450.381 where: short stacking energy: -204.384 Base-Backbone interact. energy: -1.803 local terms energy: -201.953755 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -61.711 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -642.568930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.568930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.259719 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -200.875 Base-Backbone interact. energy: -0.621 local terms energy: -200.442101 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -62.461 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -635.916046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.916046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.687879 (E_RNA) where: Base-Base interactions energy: -439.828 where: short stacking energy: -196.438 Base-Backbone interact. energy: 0.158 local terms energy: -197.017778 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -52.006 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -608.692300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.692300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922650 (E_RNA) where: Base-Base interactions energy: -430.157 where: short stacking energy: -185.560 Base-Backbone interact. energy: -0.649 local terms energy: -178.116029 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -609.008831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.815249 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -183.170 Base-Backbone interact. energy: 0.370 local terms energy: -185.888049 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.072 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -566.870887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.870887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846710 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -160.635 Base-Backbone interact. energy: 0.876 local terms energy: -177.609343 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -42.710 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -720.892501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.892501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.448386 (E_RNA) where: Base-Base interactions energy: -491.287 where: short stacking energy: -224.130 Base-Backbone interact. energy: -0.942 local terms energy: -229.219890 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -712.581559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.581559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.756076 (E_RNA) where: Base-Base interactions energy: -488.759 where: short stacking energy: -225.767 Base-Backbone interact. energy: -1.442 local terms energy: -222.554167 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -62.860 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -693.474250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.474250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.122905 (E_RNA) where: Base-Base interactions energy: -487.213 where: short stacking energy: -229.166 Base-Backbone interact. energy: -1.064 local terms energy: -205.845534 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -27.461 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -682.788874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.788874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.184529 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -218.884 Base-Backbone interact. energy: -0.024 local terms energy: -217.320973 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -659.849222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.849222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.252577 (E_RNA) where: Base-Base interactions energy: -451.127 where: short stacking energy: -206.128 Base-Backbone interact. energy: -0.923 local terms energy: -208.203175 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -59.281 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -633.559662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.559662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.767557 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -200.702 Base-Backbone interact. energy: -0.158 local terms energy: -187.050494 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -623.645367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.645367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.027666 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -199.931 Base-Backbone interact. energy: -0.358 local terms energy: -202.438588 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -56.781 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -617.118505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.089520 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -198.370 Base-Backbone interact. energy: -0.765 local terms energy: -179.557700 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -595.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070873 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.149 local terms energy: -187.689405 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.315 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -563.710922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014602 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -179.660 Base-Backbone interact. energy: -0.557 local terms energy: -172.525376 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -717.299415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.299415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.668867 (E_RNA) where: Base-Base interactions energy: -501.595 where: short stacking energy: -229.265 Base-Backbone interact. energy: -0.380 local terms energy: -215.693819 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -728.826994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.826994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.149965 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -230.043 Base-Backbone interact. energy: -0.712 local terms energy: -231.416318 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -702.639555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.639555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.030096 (E_RNA) where: Base-Base interactions energy: -485.272 where: short stacking energy: -228.781 Base-Backbone interact. energy: -0.386 local terms energy: -217.372094 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -688.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.420648 (E_RNA) where: Base-Base interactions energy: -469.709 where: short stacking energy: -218.756 Base-Backbone interact. energy: -0.066 local terms energy: -218.645521 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -61.835 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -659.609699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.609699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.491677 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -197.452 Base-Backbone interact. energy: -0.758 local terms energy: -213.446605 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -58.431 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -642.673912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.673912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.506496 (E_RNA) where: Base-Base interactions energy: -455.378 where: short stacking energy: -199.485 Base-Backbone interact. energy: -0.988 local terms energy: -187.140703 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -59.268 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -624.140471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.140471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.396818 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -191.058 Base-Backbone interact. energy: -0.281 local terms energy: -194.570265 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -56.233 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -614.709992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.709992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142389 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -184.023 Base-Backbone interact. energy: -0.242 local terms energy: -187.464966 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -60.659 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -585.985587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665693 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -187.316 Base-Backbone interact. energy: -0.222 local terms energy: -172.595296 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -53.564 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: 115 Temperature: 1.350000 Total energy: -566.403718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882680 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -168.741 Base-Backbone interact. energy: -1.169 local terms energy: -182.657947 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -711.335250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.335250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.662827 (E_RNA) where: Base-Base interactions energy: -481.213 where: short stacking energy: -216.410 Base-Backbone interact. energy: -0.703 local terms energy: -229.746756 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -66.206 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -707.266169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.266169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.358362 (E_RNA) where: Base-Base interactions energy: -494.343 where: short stacking energy: -229.087 Base-Backbone interact. energy: 1.489 local terms energy: -216.503751 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -705.480221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.480221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.960546 (E_RNA) where: Base-Base interactions energy: -480.878 where: short stacking energy: -220.223 Base-Backbone interact. energy: -0.090 local terms energy: -224.992186 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -68.733 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -667.816395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.816395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.091151 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -199.503 Base-Backbone interact. energy: -0.630 local terms energy: -207.313459 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -53.300 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -671.818977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.818977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.301262 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -212.235 Base-Backbone interact. energy: -1.121 local terms energy: -213.169402 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -64.209 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: 116 Temperature: 1.150000 Total energy: -641.909902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.909902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.259936 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -199.405 Base-Backbone interact. energy: 0.073 local terms energy: -201.836159 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -642.566471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.566471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.815089 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.185 local terms energy: -195.472252 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -53.446 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -614.581646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.581646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986283 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -184.417 Base-Backbone interact. energy: -0.078 local terms energy: -185.303993 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -57.372 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -599.085587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633131 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -188.355 Base-Backbone interact. energy: 1.192 local terms energy: -180.167015 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -53.901 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -556.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365072 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.180 local terms energy: -170.688203 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -43.977 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -715.680607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.680607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.958299 (E_RNA) where: Base-Base interactions energy: -485.273 where: short stacking energy: -224.283 Base-Backbone interact. energy: -0.032 local terms energy: -230.653748 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -704.148704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.148704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.288111 (E_RNA) where: Base-Base interactions energy: -468.071 where: short stacking energy: -216.928 Base-Backbone interact. energy: 0.067 local terms energy: -236.283959 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -63.366 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: 117 Temperature: 1.000000 Total energy: -689.015808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.015808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.143399 (E_RNA) where: Base-Base interactions energy: -491.834 where: short stacking energy: -218.176 Base-Backbone interact. energy: -0.019 local terms energy: -197.289852 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -62.296 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -695.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.004496 (E_RNA) where: Base-Base interactions energy: -476.830 where: short stacking energy: -226.358 Base-Backbone interact. energy: -0.207 local terms energy: -218.966830 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -676.329467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.329467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.758672 (E_RNA) where: Base-Base interactions energy: -464.013 where: short stacking energy: -212.072 Base-Backbone interact. energy: -1.151 local terms energy: -211.594447 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -626.593158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.593158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245595 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -185.858 Base-Backbone interact. energy: 2.269 local terms energy: -192.133050 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -634.396666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.396666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.791302 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -199.613 Base-Backbone interact. energy: -0.728 local terms energy: -198.216132 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -609.398183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.221881 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -190.104 Base-Backbone interact. energy: 0.256 local terms energy: -179.265263 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -565.242897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926632 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -161.232 Base-Backbone interact. energy: -1.005 local terms energy: -167.303909 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -552.702984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635689 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.209 local terms energy: -173.079412 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -38.035 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -727.897997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.897997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209050 (E_RNA) where: Base-Base interactions energy: -507.556 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.920 local terms energy: -219.733591 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -64.776 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: 118 Temperature: 0.950000 Total energy: -722.944830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.944830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.484488 (E_RNA) where: Base-Base interactions energy: -501.830 where: short stacking energy: -222.507 Base-Backbone interact. energy: -0.159 local terms energy: -221.496119 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -695.189514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.669225 (E_RNA) where: Base-Base interactions energy: -475.012 where: short stacking energy: -226.864 Base-Backbone interact. energy: 0.033 local terms energy: -220.690493 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -63.897 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -668.450373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.450373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.855379 (E_RNA) where: Base-Base interactions energy: -456.365 where: short stacking energy: -204.360 Base-Backbone interact. energy: -0.481 local terms energy: -212.008651 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -59.631 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -663.141348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.141348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363794 (E_RNA) where: Base-Base interactions energy: -459.195 where: short stacking energy: -211.782 Base-Backbone interact. energy: -0.076 local terms energy: -204.093025 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -655.379026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.379026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.125571 (E_RNA) where: Base-Base interactions energy: -460.799 where: short stacking energy: -200.093 Base-Backbone interact. energy: -1.018 local terms energy: -197.308609 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -600.467055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013650 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -185.249 Base-Backbone interact. energy: -0.407 local terms energy: -185.005553 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -52.203 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -625.602782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.602782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.677491 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -190.329 Base-Backbone interact. energy: -0.516 local terms energy: -186.227773 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -54.023 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -545.905366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971327 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -174.089 Base-Backbone interact. energy: -1.094 local terms energy: -157.851954 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -574.667986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484006 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -176.970 Base-Backbone interact. energy: -1.261 local terms energy: -172.660291 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -46.398 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -712.826377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.826377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.006618 (E_RNA) where: Base-Base interactions energy: -498.475 where: short stacking energy: -231.149 Base-Backbone interact. energy: 0.332 local terms energy: -214.863732 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -67.604 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: 119 Temperature: 0.950000 Total energy: -712.102960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.102960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.724747 (E_RNA) where: Base-Base interactions energy: -494.214 where: short stacking energy: -219.942 Base-Backbone interact. energy: -1.573 local terms energy: -216.937506 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -701.547357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.547357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.807858 (E_RNA) where: Base-Base interactions energy: -476.561 where: short stacking energy: -225.436 Base-Backbone interact. energy: -0.291 local terms energy: -224.955593 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -670.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.875990 (E_RNA) where: Base-Base interactions energy: -465.339 where: short stacking energy: -206.145 Base-Backbone interact. energy: -0.348 local terms energy: -205.189342 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -55.542 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -678.180498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.180498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.463085 (E_RNA) where: Base-Base interactions energy: -457.359 where: short stacking energy: -207.370 Base-Backbone interact. energy: -0.782 local terms energy: -220.321591 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -58.346 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -650.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.230460 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -184.933 Base-Backbone interact. energy: 0.891 local terms energy: -208.237041 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -53.537 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -639.645515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.645515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.674467 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -208.320 Base-Backbone interact. energy: -1.026 local terms energy: -187.088661 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -598.220184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181723 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -172.060 Base-Backbone interact. energy: -1.171 local terms energy: -187.313039 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.988 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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -568.876957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699160 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.290 local terms energy: -181.293722 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -550.640417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201633 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -162.541 Base-Backbone interact. energy: 1.131 local terms energy: -166.023370 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 1.561 (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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -731.304877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.304877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.809021 (E_RNA) where: Base-Base interactions energy: -506.791 where: short stacking energy: -230.285 Base-Backbone interact. energy: 0.564 local terms energy: -225.582261 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -697.888886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.888886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.385948 (E_RNA) where: Base-Base interactions energy: -478.206 where: short stacking energy: -209.655 Base-Backbone interact. energy: -0.654 local terms energy: -219.526294 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -712.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.423776 (E_RNA) where: Base-Base interactions energy: -486.326 where: short stacking energy: -218.220 Base-Backbone interact. energy: -1.746 local terms energy: -224.351150 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -65.549 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -685.597698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.597698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.425151 (E_RNA) where: Base-Base interactions energy: -461.144 where: short stacking energy: -222.344 Base-Backbone interact. energy: -0.354 local terms energy: -224.927124 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -666.081698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.081698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.517433 (E_RNA) where: Base-Base interactions energy: -462.185 where: short stacking energy: -199.741 Base-Backbone interact. energy: 1.255 local terms energy: -206.586866 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -656.605937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.605937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.032693 (E_RNA) where: Base-Base interactions energy: -450.960 where: short stacking energy: -203.616 Base-Backbone interact. energy: -0.019 local terms energy: -206.053340 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -65.767 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -633.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333469 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -195.896 Base-Backbone interact. energy: -0.549 local terms energy: -193.532633 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -601.122002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931835 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -186.346 Base-Backbone interact. energy: 0.879 local terms energy: -180.090622 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -569.490945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699816 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.081 local terms energy: -171.529131 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -543.857430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.857430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130858 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -150.706 Base-Backbone interact. energy: -1.342 local terms energy: -176.387500 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -728.380416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.380416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.854887 (E_RNA) where: Base-Base interactions energy: -503.258 where: short stacking energy: -231.811 Base-Backbone interact. energy: -0.295 local terms energy: -225.301653 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -64.187 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -717.142229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.142229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.522118 (E_RNA) where: Base-Base interactions energy: -496.147 where: short stacking energy: -214.767 Base-Backbone interact. energy: -1.212 local terms energy: -220.162980 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -65.097 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -684.167376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.167376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.660947 (E_RNA) where: Base-Base interactions energy: -468.742 where: short stacking energy: -218.619 Base-Backbone interact. energy: -0.185 local terms energy: -215.734052 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -679.515848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.515848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270335 (E_RNA) where: Base-Base interactions energy: -466.031 where: short stacking energy: -218.196 Base-Backbone interact. energy: -0.329 local terms energy: -213.910320 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -665.514117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.514117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.355552 (E_RNA) where: Base-Base interactions energy: -452.442 where: short stacking energy: -200.271 Base-Backbone interact. energy: -0.697 local terms energy: -213.216430 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -59.698 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -656.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692311 (E_RNA) where: Base-Base interactions energy: -465.783 where: short stacking energy: -212.329 Base-Backbone interact. energy: -0.391 local terms energy: -193.517861 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 2.776 (S_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: 121 Temperature: 1.200000 Total energy: -651.458343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.458343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.803824 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -201.949 Base-Backbone interact. energy: -1.055 local terms energy: -203.025616 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -60.249 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -604.860817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.860817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593355 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -180.477 Base-Backbone interact. energy: -1.475 local terms energy: -185.396018 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -582.258005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123851 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -196.866 Base-Backbone interact. energy: -0.207 local terms energy: -167.686428 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -52.000 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -578.591638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825519 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -185.271 Base-Backbone interact. energy: -0.653 local terms energy: -162.879552 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -726.647894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.647894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.851394 (E_RNA) where: Base-Base interactions energy: -503.671 where: short stacking energy: -221.344 Base-Backbone interact. energy: -0.933 local terms energy: -222.246770 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -60.421 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: 122 Temperature: 0.950000 Total energy: -714.139468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.139468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.337252 (E_RNA) where: Base-Base interactions energy: -491.582 where: short stacking energy: -221.917 Base-Backbone interact. energy: -0.479 local terms energy: -222.276468 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -63.367 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: 122 Temperature: 1.000000 Total energy: -711.858693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.858693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.088975 (E_RNA) where: Base-Base interactions energy: -492.793 where: short stacking energy: -227.604 Base-Backbone interact. energy: 0.222 local terms energy: -219.518054 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -62.142 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -684.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.046764 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -216.548 Base-Backbone interact. energy: -0.033 local terms energy: -217.958174 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -664.038258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.038258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.435271 (E_RNA) where: Base-Base interactions energy: -463.148 where: short stacking energy: -217.490 Base-Backbone interact. energy: -0.231 local terms energy: -201.056549 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -57.714 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -647.007787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.007787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.623594 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -191.658 Base-Backbone interact. energy: 0.109 local terms energy: -208.253503 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -598.137807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151563 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.974 local terms energy: -175.135100 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -600.199809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467747 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -184.327 Base-Backbone interact. energy: 0.319 local terms energy: -178.483014 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -589.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424269 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.419 local terms energy: -185.994693 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -571.009082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994582 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.721 local terms energy: -165.754743 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -45.705 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: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -715.426169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.426169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.676738 (E_RNA) where: Base-Base interactions energy: -501.744 where: short stacking energy: -227.468 Base-Backbone interact. energy: -2.194 local terms energy: -211.738492 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -62.409 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: 123 Temperature: 0.950000 Total energy: -717.063962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.063962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.641436 (E_RNA) where: Base-Base interactions energy: -501.274 where: short stacking energy: -231.065 Base-Backbone interact. energy: -0.503 local terms energy: -215.864574 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -684.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.835020 (E_RNA) where: Base-Base interactions energy: -472.600 where: short stacking energy: -218.063 Base-Backbone interact. energy: -0.316 local terms energy: -211.918874 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -676.808624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.808624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.531332 (E_RNA) where: Base-Base interactions energy: -474.209 where: short stacking energy: -209.847 Base-Backbone interact. energy: -0.233 local terms energy: -203.088679 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -661.866418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.866418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.971204 (E_RNA) where: Base-Base interactions energy: -448.655 where: short stacking energy: -213.654 Base-Backbone interact. energy: -0.175 local terms energy: -213.140437 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -55.271 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -621.351061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.351061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.169716 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.123 local terms energy: -198.458386 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.292 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -650.831066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.831066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.193372 (E_RNA) where: Base-Base interactions energy: -452.557 where: short stacking energy: -207.828 Base-Backbone interact. energy: 3.820 local terms energy: -202.457042 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -52.236 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: 123 Temperature: 1.250000 Total energy: -605.708567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522651 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -194.449 Base-Backbone interact. energy: -0.013 local terms energy: -169.055456 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.478 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -600.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422584 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -195.098 Base-Backbone interact. energy: -0.366 local terms energy: -169.957209 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -574.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203034 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -186.617 Base-Backbone interact. energy: -0.723 local terms energy: -185.090694 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.270 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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -728.354694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.354694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.430858 (E_RNA) where: Base-Base interactions energy: -504.618 where: short stacking energy: -238.994 Base-Backbone interact. energy: -0.062 local terms energy: -223.750725 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -706.993550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.993550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.430636 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -211.025 Base-Backbone interact. energy: -0.563 local terms energy: -205.336760 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -692.780748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.780748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.151972 (E_RNA) where: Base-Base interactions energy: -476.511 where: short stacking energy: -211.521 Base-Backbone interact. energy: -0.192 local terms energy: -216.448576 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -683.839126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.839126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.978733 (E_RNA) where: Base-Base interactions energy: -470.404 where: short stacking energy: -216.110 Base-Backbone interact. energy: -0.401 local terms energy: -213.173270 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -651.374862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.374862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.598458 (E_RNA) where: Base-Base interactions energy: -460.738 where: short stacking energy: -196.972 Base-Backbone interact. energy: -0.308 local terms energy: -190.553329 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -652.811938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.811938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.163845 (E_RNA) where: Base-Base interactions energy: -449.569 where: short stacking energy: -204.866 Base-Backbone interact. energy: -0.645 local terms energy: -202.949960 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -58.679 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -643.189423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.189423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.638990 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -197.930 Base-Backbone interact. energy: -0.497 local terms energy: -199.173795 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -609.196245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.196245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850378 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -183.025 Base-Backbone interact. energy: -0.192 local terms energy: -195.984730 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -560.655417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344712 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -172.691 Base-Backbone interact. energy: 1.871 local terms energy: -166.115314 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -549.913539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739301 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -163.483 Base-Backbone interact. energy: 1.906 local terms energy: -172.304580 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 2.826 (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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -727.540230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.540230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.116981 (E_RNA) where: Base-Base interactions energy: -484.372 where: short stacking energy: -233.266 Base-Backbone interact. energy: -1.300 local terms energy: -242.444864 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -715.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.773604 (E_RNA) where: Base-Base interactions energy: -484.123 where: short stacking energy: -214.075 Base-Backbone interact. energy: -0.271 local terms energy: -231.379657 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -63.689 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -686.643939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.643939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.847860 (E_RNA) where: Base-Base interactions energy: -472.066 where: short stacking energy: -208.697 Base-Backbone interact. energy: -0.178 local terms energy: -214.603829 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -672.917787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.917787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.703629 (E_RNA) where: Base-Base interactions energy: -468.027 where: short stacking energy: -206.791 Base-Backbone interact. energy: -1.861 local terms energy: -203.816173 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -663.060906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.060906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.617324 (E_RNA) where: Base-Base interactions energy: -452.763 where: short stacking energy: -190.602 Base-Backbone interact. energy: -0.633 local terms energy: -210.221832 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -51.682 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -646.154898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.154898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.344496 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.555 local terms energy: -208.496647 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -54.089 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -642.893940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.893940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.484371 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -194.251 Base-Backbone interact. energy: -1.165 local terms energy: -201.366705 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -603.438501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015540 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -192.514 Base-Backbone interact. energy: -1.081 local terms energy: -188.185292 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -53.622 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -572.998517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335951 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -173.431 Base-Backbone interact. energy: 5.096 local terms energy: -173.390192 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.707 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -543.742597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306804 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -165.263 Base-Backbone interact. energy: 0.250 local terms energy: -169.242305 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -722.405923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.405923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.702671 (E_RNA) where: Base-Base interactions energy: -490.875 where: short stacking energy: -229.976 Base-Backbone interact. energy: -1.477 local terms energy: -230.351116 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -719.299126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.511937 (E_RNA) where: Base-Base interactions energy: -489.234 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.447 local terms energy: -229.830563 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -70.052 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -687.382449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.382449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.599701 (E_RNA) where: Base-Base interactions energy: -468.872 where: short stacking energy: -213.479 Base-Backbone interact. energy: 0.224 local terms energy: -218.951382 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -666.929436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.929436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.054528 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -217.487 Base-Backbone interact. energy: -0.243 local terms energy: -197.338371 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -670.887522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.887522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.227386 (E_RNA) where: Base-Base interactions energy: -473.832 where: short stacking energy: -223.700 Base-Backbone interact. energy: -0.691 local terms energy: -196.704195 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -62.359 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -646.136357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.136357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.879130 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -199.625 Base-Backbone interact. energy: -0.290 local terms energy: -210.553574 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -633.437504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.437504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.205182 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -202.674 Base-Backbone interact. energy: -0.821 local terms energy: -199.933062 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -60.843 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -598.145183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014765 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -188.654 Base-Backbone interact. energy: 1.783 local terms energy: -186.037342 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -562.621530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.922303 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.999 local terms energy: -173.914325 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -544.045299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288383 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -183.122 Base-Backbone interact. energy: -2.129 local terms energy: -170.735916 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -724.396160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.512873 (E_RNA) where: Base-Base interactions energy: -492.159 where: short stacking energy: -233.271 Base-Backbone interact. energy: -0.321 local terms energy: -232.032461 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -64.698 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -724.439076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.439076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786177 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -213.668 Base-Backbone interact. energy: 0.618 local terms energy: -232.564661 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -687.511550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.511550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.802689 (E_RNA) where: Base-Base interactions energy: -462.844 where: short stacking energy: -220.017 Base-Backbone interact. energy: -0.219 local terms energy: -224.739611 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -683.096114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.096114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.385363 (E_RNA) where: Base-Base interactions energy: -466.376 where: short stacking energy: -219.786 Base-Backbone interact. energy: -1.885 local terms energy: -215.125144 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -60.677 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -657.208723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.640391 (E_RNA) where: Base-Base interactions energy: -454.113 where: short stacking energy: -207.164 Base-Backbone interact. energy: 0.098 local terms energy: -203.625023 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -54.623 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: 127 Temperature: 1.150000 Total energy: -635.861803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.309091 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -202.144 Base-Backbone interact. energy: -0.851 local terms energy: -196.467540 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -619.344081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.344081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.193741 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -188.328 Base-Backbone interact. energy: -0.243 local terms energy: -190.299346 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.267 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -602.042821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228954 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -186.511 Base-Backbone interact. energy: -0.394 local terms energy: -186.209865 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -573.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461975 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -184.273 Base-Backbone interact. energy: 0.133 local terms energy: -164.459540 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -558.371850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699126 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -164.598 Base-Backbone interact. energy: 4.269 local terms energy: -165.463909 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -732.068718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.068718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.341197 (E_RNA) where: Base-Base interactions energy: -499.739 where: short stacking energy: -228.704 Base-Backbone interact. energy: -0.058 local terms energy: -232.544250 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -713.369320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.369320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.792681 (E_RNA) where: Base-Base interactions energy: -491.972 where: short stacking energy: -232.171 Base-Backbone interact. energy: -0.087 local terms energy: -221.734172 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -676.764994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.764994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.375860 (E_RNA) where: Base-Base interactions energy: -470.928 where: short stacking energy: -217.841 Base-Backbone interact. energy: -0.079 local terms energy: -206.368833 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -61.414 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -671.245083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.245083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.338003 (E_RNA) where: Base-Base interactions energy: -465.996 where: short stacking energy: -221.825 Base-Backbone interact. energy: -0.023 local terms energy: -205.319042 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -54.364 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -645.442317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.442317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.041436 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -178.801 Base-Backbone interact. energy: -0.678 local terms energy: -209.865226 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -654.730056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.730056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.139927 (E_RNA) where: Base-Base interactions energy: -458.176 where: short stacking energy: -201.349 Base-Backbone interact. energy: -0.106 local terms energy: -196.857121 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -56.093 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -613.128715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830168 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -189.335 Base-Backbone interact. energy: -0.488 local terms energy: -190.175913 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -601.272642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.272642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887306 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -180.902 Base-Backbone interact. energy: 0.907 local terms energy: -179.623695 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -581.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453285 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.296 local terms energy: -179.611459 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -575.282578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675825 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -189.064 Base-Backbone interact. energy: -0.459 local terms energy: -168.394179 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -714.477935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.477935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.684464 (E_RNA) where: Base-Base interactions energy: -494.170 where: short stacking energy: -235.165 Base-Backbone interact. energy: -0.006 local terms energy: -220.508388 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -65.530 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -730.722831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.722831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.084241 (E_RNA) where: Base-Base interactions energy: -502.728 where: short stacking energy: -234.931 Base-Backbone interact. energy: -0.287 local terms energy: -228.068972 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -68.515 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -687.998375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.998375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.428367 (E_RNA) where: Base-Base interactions energy: -478.942 where: short stacking energy: -216.894 Base-Backbone interact. energy: -1.333 local terms energy: -208.153313 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -663.812374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.812374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.084962 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -202.960 Base-Backbone interact. energy: -0.212 local terms energy: -220.941048 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -659.287080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.287080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.699095 (E_RNA) where: Base-Base interactions energy: -447.506 where: short stacking energy: -201.975 Base-Backbone interact. energy: 0.618 local terms energy: -212.810548 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -647.876967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.876967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.074769 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -202.078 Base-Backbone interact. energy: -1.104 local terms energy: -201.518274 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -614.842637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.842637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.416269 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -181.402 Base-Backbone interact. energy: -1.486 local terms energy: -196.765917 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -55.908 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -616.824172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.824172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323279 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.188 local terms energy: -183.660222 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -54.928 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -576.336888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153333 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -175.511 Base-Backbone interact. energy: -1.565 local terms energy: -172.338727 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -44.979 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -555.783504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932012 (E_RNA) where: Base-Base interactions energy: -381.820 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.055 local terms energy: -176.057807 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -728.557900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.557900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.897221 (E_RNA) where: Base-Base interactions energy: -496.282 where: short stacking energy: -230.401 Base-Backbone interact. energy: -0.312 local terms energy: -232.303399 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -710.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.184861 (E_RNA) where: Base-Base interactions energy: -482.658 where: short stacking energy: -233.490 Base-Backbone interact. energy: -0.584 local terms energy: -227.942414 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -66.527 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -691.692076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.692076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.377248 (E_RNA) where: Base-Base interactions energy: -478.355 where: short stacking energy: -217.542 Base-Backbone interact. energy: -1.766 local terms energy: -212.256752 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -664.109646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.109646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.415154 (E_RNA) where: Base-Base interactions energy: -465.191 where: short stacking energy: -208.138 Base-Backbone interact. energy: -0.569 local terms energy: -198.655912 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -662.241973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.241973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.825679 (E_RNA) where: Base-Base interactions energy: -450.579 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.677 local terms energy: -211.569871 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -642.658698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.658698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.113775 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.480 local terms energy: -208.332216 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -58.191 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -630.323862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.323862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.534975 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -204.056 Base-Backbone interact. energy: -0.279 local terms energy: -179.069498 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -53.388 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -615.247738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.247738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.643470 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.343 local terms energy: -197.279348 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -573.349560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100492 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -176.107 Base-Backbone interact. energy: 0.344 local terms energy: -177.715006 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -552.321491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141094 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.245 local terms energy: -159.894255 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -719.708289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.708289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.419742 (E_RNA) where: Base-Base interactions energy: -488.552 where: short stacking energy: -237.630 Base-Backbone interact. energy: -1.720 local terms energy: -230.147235 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -68.368 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: 131 Temperature: 0.950000 Total energy: -705.941692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.941692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.410579 (E_RNA) where: Base-Base interactions energy: -479.812 where: short stacking energy: -220.952 Base-Backbone interact. energy: 0.133 local terms energy: -226.732530 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -675.115157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.115157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.372175 (E_RNA) where: Base-Base interactions energy: -453.475 where: short stacking energy: -204.850 Base-Backbone interact. energy: -1.029 local terms energy: -220.868275 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -57.799 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -676.918221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.918221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.194716 (E_RNA) where: Base-Base interactions energy: -468.450 where: short stacking energy: -214.712 Base-Backbone interact. energy: -0.217 local terms energy: -208.527429 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -59.626 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -669.063426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.063426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.346633 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -197.133 Base-Backbone interact. energy: -0.173 local terms energy: -217.052540 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -55.250 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -646.002396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.002396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.557492 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.988 local terms energy: -197.920277 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -52.658 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -635.320367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.320367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845001 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -203.049 Base-Backbone interact. energy: -0.386 local terms energy: -189.446473 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -55.912 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -608.860608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019305 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.467 local terms energy: -174.178555 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -588.312511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139773 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -175.925 Base-Backbone interact. energy: 0.257 local terms energy: -185.841276 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -54.897 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -560.983473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554251 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.032 local terms energy: -175.685325 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -727.087672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.087672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.325868 (E_RNA) where: Base-Base interactions energy: -509.534 where: short stacking energy: -236.073 Base-Backbone interact. energy: -0.785 local terms energy: -217.006353 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -66.553 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -711.050132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.050132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.236633 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -228.491 Base-Backbone interact. energy: 0.436 local terms energy: -221.948755 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -61.092 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -706.030156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.030156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.230106 (E_RNA) where: Base-Base interactions energy: -492.304 where: short stacking energy: -232.932 Base-Backbone interact. energy: -0.288 local terms energy: -213.638271 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -671.431057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.431057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.649027 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -211.626 Base-Backbone interact. energy: -0.565 local terms energy: -214.104152 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -63.617 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -674.067830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.067830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.305664 (E_RNA) where: Base-Base interactions energy: -476.175 where: short stacking energy: -200.217 Base-Backbone interact. energy: 0.234 local terms energy: -198.364542 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -659.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.937186 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -196.260 Base-Backbone interact. energy: 5.047 local terms energy: -218.277934 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -605.696228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.696228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.340072 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -184.734 Base-Backbone interact. energy: 0.089 local terms energy: -181.779203 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -49.030 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -618.078654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.078654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.841538 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -194.893 Base-Backbone interact. energy: 2.063 local terms energy: -189.340540 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -587.576448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477642 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -178.260 Base-Backbone interact. energy: 1.558 local terms energy: -174.367759 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.407 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -540.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423857 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.898 local terms energy: -171.533549 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -730.997056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.997056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.484380 (E_RNA) where: Base-Base interactions energy: -492.643 where: short stacking energy: -224.776 Base-Backbone interact. energy: -0.185 local terms energy: -238.656163 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -720.994048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.994048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.326877 (E_RNA) where: Base-Base interactions energy: -488.165 where: short stacking energy: -219.941 Base-Backbone interact. energy: -0.379 local terms energy: -232.782550 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -64.352 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -708.089224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.089224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.425980 (E_RNA) where: Base-Base interactions energy: -486.950 where: short stacking energy: -228.176 Base-Backbone interact. energy: -0.011 local terms energy: -221.464955 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -661.592216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.592216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.754002 (E_RNA) where: Base-Base interactions energy: -457.277 where: short stacking energy: -203.513 Base-Backbone interact. energy: -0.279 local terms energy: -204.198115 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -664.531934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.531934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.426878 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -207.192 Base-Backbone interact. energy: 0.217 local terms energy: -216.308089 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -62.182 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -636.997196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.997196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.365700 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -203.985 Base-Backbone interact. energy: 0.300 local terms energy: -191.239057 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.507 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -641.917568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.917568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103815 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -196.654 Base-Backbone interact. energy: -0.012 local terms energy: -199.333799 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -53.896 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -605.928498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.883456 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -179.901 Base-Backbone interact. energy: -0.617 local terms energy: -180.324349 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.178 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -586.802660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368431 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.846 local terms energy: -175.482091 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -569.948761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786509 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -178.533 Base-Backbone interact. energy: -0.075 local terms energy: -169.698947 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -44.636 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: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -731.026297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.026297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.487879 (E_RNA) where: Base-Base interactions energy: -500.508 where: short stacking energy: -228.217 Base-Backbone interact. energy: -0.098 local terms energy: -230.881747 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -720.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.264946 (E_RNA) where: Base-Base interactions energy: -483.621 where: short stacking energy: -224.907 Base-Backbone interact. energy: -2.082 local terms energy: -234.561223 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -66.970 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -695.510153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.510153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.483271 (E_RNA) where: Base-Base interactions energy: -466.892 where: short stacking energy: -216.178 Base-Backbone interact. energy: 1.390 local terms energy: -230.980600 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -66.741 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -673.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.473282 (E_RNA) where: Base-Base interactions energy: -457.940 where: short stacking energy: -200.825 Base-Backbone interact. energy: 0.045 local terms energy: -216.578071 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -58.505 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -671.559184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.559184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.839556 (E_RNA) where: Base-Base interactions energy: -475.800 where: short stacking energy: -213.051 Base-Backbone interact. energy: 0.333 local terms energy: -196.373046 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -60.098 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -656.059240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.059240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.333246 (E_RNA) where: Base-Base interactions energy: -455.002 where: short stacking energy: -201.420 Base-Backbone interact. energy: -0.354 local terms energy: -201.977493 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -54.193 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -635.286773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.286773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.595201 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -193.269 Base-Backbone interact. energy: -0.247 local terms energy: -196.703641 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -58.123 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -627.323419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.323419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.893011 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -203.342 Base-Backbone interact. energy: 2.513 local terms energy: -197.201930 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -596.198919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062813 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -182.507 Base-Backbone interact. energy: 0.863 local terms energy: -179.160993 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -572.026602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999707 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.398 local terms energy: -175.075685 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -44.945 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: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -710.189837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.465344 (E_RNA) where: Base-Base interactions energy: -482.108 where: short stacking energy: -232.049 Base-Backbone interact. energy: -1.728 local terms energy: -226.628496 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -62.409 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: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -702.339391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.339391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.852498 (E_RNA) where: Base-Base interactions energy: -484.092 where: short stacking energy: -231.854 Base-Backbone interact. energy: 0.800 local terms energy: -219.560857 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -61.941 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -691.578059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.578059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.951398 (E_RNA) where: Base-Base interactions energy: -488.129 where: short stacking energy: -225.407 Base-Backbone interact. energy: -1.300 local terms energy: -202.523001 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -675.218776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.218776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.811874 (E_RNA) where: Base-Base interactions energy: -473.350 where: short stacking energy: -217.607 Base-Backbone interact. energy: -0.550 local terms energy: -201.912542 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -60.293 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -655.747209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.747209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.121597 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -205.961 Base-Backbone interact. energy: -0.262 local terms energy: -209.855920 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -60.121 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -653.490190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.913019 (E_RNA) where: Base-Base interactions energy: -452.783 where: short stacking energy: -218.567 Base-Backbone interact. energy: -0.463 local terms energy: -200.667089 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -617.567050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.210944 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.844 local terms energy: -197.202522 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -55.303 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -622.256921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.256921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.981722 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -194.310 Base-Backbone interact. energy: 0.581 local terms energy: -200.602636 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -589.686544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.686544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.583880 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.065 local terms energy: -190.294121 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.674 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -582.610726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812939 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.322 local terms energy: -167.742035 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -57.067 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -712.593564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.593564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.162644 (E_RNA) where: Base-Base interactions energy: -480.223 where: short stacking energy: -218.688 Base-Backbone interact. energy: -0.027 local terms energy: -232.912487 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -709.644680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.644680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.946847 (E_RNA) where: Base-Base interactions energy: -483.090 where: short stacking energy: -226.860 Base-Backbone interact. energy: -0.756 local terms energy: -226.100904 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -64.999 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -676.823002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.250659 (E_RNA) where: Base-Base interactions energy: -469.752 where: short stacking energy: -227.199 Base-Backbone interact. energy: -1.047 local terms energy: -206.450893 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -56.949 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -673.789324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.789324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.297142 (E_RNA) where: Base-Base interactions energy: -461.220 where: short stacking energy: -198.197 Base-Backbone interact. energy: -0.170 local terms energy: -212.907281 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -59.980 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -679.806623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.806623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.775274 (E_RNA) where: Base-Base interactions energy: -478.690 where: short stacking energy: -198.057 Base-Backbone interact. energy: 0.117 local terms energy: -202.202747 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -657.621575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.621575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.054106 (E_RNA) where: Base-Base interactions energy: -458.599 where: short stacking energy: -203.147 Base-Backbone interact. energy: -0.972 local terms energy: -198.482724 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -629.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.513878 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.560 local terms energy: -195.495196 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -53.749 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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -613.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.452342 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -192.520 Base-Backbone interact. energy: -0.220 local terms energy: -173.663162 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -580.898426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597823 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -182.375 Base-Backbone interact. energy: 0.276 local terms energy: -177.730785 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -45.942 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -560.778808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523361 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.644 local terms energy: -174.957244 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -35.841 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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -718.879484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.879484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.060137 (E_RNA) where: Base-Base interactions energy: -491.012 where: short stacking energy: -222.829 Base-Backbone interact. energy: -0.284 local terms energy: -227.764205 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -64.216 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -707.317047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.317047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.770816 (E_RNA) where: Base-Base interactions energy: -482.983 where: short stacking energy: -218.078 Base-Backbone interact. energy: 0.407 local terms energy: -225.195178 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -695.741613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.741613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.109865 (E_RNA) where: Base-Base interactions energy: -478.881 where: short stacking energy: -226.421 Base-Backbone interact. energy: -0.078 local terms energy: -217.151203 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -61.158 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -692.796495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.796495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.916497 (E_RNA) where: Base-Base interactions energy: -468.300 where: short stacking energy: -210.146 Base-Backbone interact. energy: 1.872 local terms energy: -226.488884 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -648.537383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.537383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.983756 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -193.578 Base-Backbone interact. energy: 0.857 local terms energy: -205.872694 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -646.669100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.669100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.895149 (E_RNA) where: Base-Base interactions energy: -462.431 where: short stacking energy: -196.933 Base-Backbone interact. energy: -0.520 local terms energy: -183.944848 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -627.126994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.126994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.367902 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -192.147 Base-Backbone interact. energy: -1.291 local terms energy: -196.478921 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -53.466 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: 137 Temperature: 1.250000 Total energy: -605.553325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.553325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489832 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -192.836 Base-Backbone interact. energy: -0.166 local terms energy: -188.725975 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -586.456430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843494 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -173.123 Base-Backbone interact. energy: 0.130 local terms energy: -182.649013 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -564.644962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345434 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.247 local terms energy: -172.181187 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -43.421 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: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -713.849844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.849844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.588199 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -210.099 Base-Backbone interact. energy: -0.650 local terms energy: -227.791797 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -61.442 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -704.885894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.885894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.149582 (E_RNA) where: Base-Base interactions energy: -481.408 where: short stacking energy: -231.038 Base-Backbone interact. energy: -0.240 local terms energy: -223.502150 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -65.390 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: 138 Temperature: 1.000000 Total energy: -678.785688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.785688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.943898 (E_RNA) where: Base-Base interactions energy: -464.208 where: short stacking energy: -216.445 Base-Backbone interact. energy: -0.765 local terms energy: -214.971196 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -54.932 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -655.430413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.430413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.722894 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.192 local terms energy: -209.192866 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -657.292552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.292552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.328660 (E_RNA) where: Base-Base interactions energy: -461.084 where: short stacking energy: -203.628 Base-Backbone interact. energy: -1.254 local terms energy: -195.989888 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -57.048 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -637.079936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.079936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.429916 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -206.297 Base-Backbone interact. energy: -0.701 local terms energy: -195.047151 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -57.636 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -628.564236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.564236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.043665 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -202.032 Base-Backbone interact. energy: -0.374 local terms energy: -187.120472 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -596.467348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896266 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -179.656 Base-Backbone interact. energy: 2.236 local terms energy: -186.113114 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -556.850310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209558 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -161.867 Base-Backbone interact. energy: 1.649 local terms energy: -167.965434 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -570.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899488 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.356 local terms energy: -177.651724 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.715 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -700.011393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.011393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.273460 (E_RNA) where: Base-Base interactions energy: -480.878 where: short stacking energy: -221.996 Base-Backbone interact. energy: 0.050 local terms energy: -219.445989 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -687.825158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.825158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.523686 (E_RNA) where: Base-Base interactions energy: -465.468 where: short stacking energy: -225.537 Base-Backbone interact. energy: -0.019 local terms energy: -223.036656 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -701.358782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.276319 (E_RNA) where: Base-Base interactions energy: -493.900 where: short stacking energy: -216.942 Base-Backbone interact. energy: -0.064 local terms energy: -208.312210 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -672.362309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.362309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.331110 (E_RNA) where: Base-Base interactions energy: -463.582 where: short stacking energy: -198.018 Base-Backbone interact. energy: -0.438 local terms energy: -209.310636 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -656.211399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.211399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.402020 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -203.360 Base-Backbone interact. energy: -0.560 local terms energy: -206.500369 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -60.807 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -643.224889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.224889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.606013 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -197.163 Base-Backbone interact. energy: -0.523 local terms energy: -203.321303 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -61.394 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -624.393645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.393645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.529607 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -193.105 Base-Backbone interact. energy: -0.940 local terms energy: -195.702214 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -582.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479082 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -179.945 Base-Backbone interact. energy: -0.127 local terms energy: -182.591350 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -553.487505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535276 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.967 local terms energy: -169.529272 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -581.068288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197825 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -176.902 Base-Backbone interact. energy: -1.181 local terms energy: -183.522001 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -729.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.739004 (E_RNA) where: Base-Base interactions energy: -492.824 where: short stacking energy: -227.182 Base-Backbone interact. energy: -0.694 local terms energy: -236.221623 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -689.051717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.051717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.307845 (E_RNA) where: Base-Base interactions energy: -472.142 where: short stacking energy: -210.274 Base-Backbone interact. energy: 0.756 local terms energy: -217.922408 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -695.047670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.047670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.473137 (E_RNA) where: Base-Base interactions energy: -471.375 where: short stacking energy: -223.360 Base-Backbone interact. energy: -1.311 local terms energy: -222.787193 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -647.751083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.751083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.750258 (E_RNA) where: Base-Base interactions energy: -453.124 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.244 local terms energy: -195.382896 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.413 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -659.665956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.665956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.746955 (E_RNA) where: Base-Base interactions energy: -449.456 where: short stacking energy: -198.375 Base-Backbone interact. energy: -0.857 local terms energy: -210.433538 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -59.456 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -634.401789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.401789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.105489 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -180.496 Base-Backbone interact. energy: 0.142 local terms energy: -214.577323 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -626.865760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.865760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.168180 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -191.192 Base-Backbone interact. energy: -0.509 local terms energy: -198.133383 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -586.688195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489356 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.671 local terms energy: -192.437495 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -52.949 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -607.457707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703765 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -193.961 Base-Backbone interact. energy: -0.428 local terms energy: -178.028491 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -543.329694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.905473 (E_RNA) where: Base-Base interactions energy: -384.022 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.403 local terms energy: -159.480456 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -40.131 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: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -711.935736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.935736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.116411 (E_RNA) where: Base-Base interactions energy: -492.860 where: short stacking energy: -217.776 Base-Backbone interact. energy: -2.050 local terms energy: -217.206044 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -61.501 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -721.035148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.035148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.143341 (E_RNA) where: Base-Base interactions energy: -490.386 where: short stacking energy: -224.258 Base-Backbone interact. energy: -1.399 local terms energy: -229.358347 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -692.820157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.820157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.266652 (E_RNA) where: Base-Base interactions energy: -479.572 where: short stacking energy: -225.055 Base-Backbone interact. energy: -0.380 local terms energy: -213.314732 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -677.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.901098 (E_RNA) where: Base-Base interactions energy: -463.706 where: short stacking energy: -212.966 Base-Backbone interact. energy: 0.062 local terms energy: -214.256833 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -59.327 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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -644.253081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.253081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.694116 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -210.029 Base-Backbone interact. energy: -1.047 local terms energy: -195.988198 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -60.410 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -630.553256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.900860 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -183.923 Base-Backbone interact. energy: -0.122 local terms energy: -197.810625 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.001 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: 141 Temperature: 1.200000 Total energy: -618.053036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.053036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010540 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -186.144 Base-Backbone interact. energy: -0.288 local terms energy: -202.704679 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -608.468700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275746 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -188.374 Base-Backbone interact. energy: -0.032 local terms energy: -182.254563 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -57.081 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: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -573.233299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040394 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.239 local terms energy: -184.329812 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -48.577 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -565.087712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314929 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.242 local terms energy: -167.946865 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.627 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -737.610698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.610698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.760026 (E_RNA) where: Base-Base interactions energy: -511.264 where: short stacking energy: -241.340 Base-Backbone interact. energy: -0.129 local terms energy: -226.367619 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -66.542 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: 142 Temperature: 0.950000 Total energy: -723.994521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.994521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.249399 (E_RNA) where: Base-Base interactions energy: -498.771 where: short stacking energy: -224.939 Base-Backbone interact. energy: -0.122 local terms energy: -225.356456 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -701.882711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.882711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.135893 (E_RNA) where: Base-Base interactions energy: -479.326 where: short stacking energy: -222.713 Base-Backbone interact. energy: -0.120 local terms energy: -222.689815 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -692.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.590189 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -219.843 Base-Backbone interact. energy: -0.027 local terms energy: -223.453679 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -64.718 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: 142 Temperature: 1.100000 Total energy: -660.492553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.492553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.509086 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -209.002 Base-Backbone interact. energy: -0.281 local terms energy: -208.678560 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -637.595988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.595988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.157213 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -196.895 Base-Backbone interact. energy: -0.324 local terms energy: -199.095441 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -47.411 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -598.245893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129926 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.218 local terms energy: -187.043726 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -601.970883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868449 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -181.337 Base-Backbone interact. energy: -0.478 local terms energy: -188.462846 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -53.029 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -588.373308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730171 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -177.372 Base-Backbone interact. energy: -1.828 local terms energy: -185.817218 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -583.900761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.900761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739658 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -188.747 Base-Backbone interact. energy: 0.740 local terms energy: -174.316664 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -52.690 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -731.130866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.130866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.878711 (E_RNA) where: Base-Base interactions energy: -504.095 where: short stacking energy: -245.616 Base-Backbone interact. energy: 0.819 local terms energy: -228.602916 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -68.721 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -692.196026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.196026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.928612 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -198.904 Base-Backbone interact. energy: -0.521 local terms energy: -207.528150 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -54.089 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -706.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.892354 (E_RNA) where: Base-Base interactions energy: -480.751 where: short stacking energy: -229.933 Base-Backbone interact. energy: -0.418 local terms energy: -225.722607 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -667.642789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.352360 (E_RNA) where: Base-Base interactions energy: -455.545 where: short stacking energy: -217.722 Base-Backbone interact. energy: -1.228 local terms energy: -211.579258 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -60.605 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -661.351627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.351627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.089339 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -202.783 Base-Backbone interact. energy: -0.122 local terms energy: -218.757983 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -60.243 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -640.682010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.682010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.495107 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.026 local terms energy: -208.266812 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -58.328 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -617.683169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.683169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.872211 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -193.001 Base-Backbone interact. energy: 2.112 local terms energy: -188.597885 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -617.170745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.170745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.904747 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -183.919 Base-Backbone interact. energy: -1.404 local terms energy: -182.115602 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -568.739141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554879 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.173 local terms energy: -167.648280 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.112 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -579.282644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900430 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.319 local terms energy: -183.319311 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.672 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -730.902587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.902587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.108556 (E_RNA) where: Base-Base interactions energy: -500.880 where: short stacking energy: -236.001 Base-Backbone interact. energy: -1.341 local terms energy: -228.887274 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -60.121 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -705.472689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.472689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.872294 (E_RNA) where: Base-Base interactions energy: -499.919 where: short stacking energy: -216.641 Base-Backbone interact. energy: -1.606 local terms energy: -204.347757 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -58.545 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -698.489676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.489676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.853583 (E_RNA) where: Base-Base interactions energy: -474.497 where: short stacking energy: -228.194 Base-Backbone interact. energy: -0.287 local terms energy: -224.069536 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -63.023 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -678.914544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.914544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.302852 (E_RNA) where: Base-Base interactions energy: -465.363 where: short stacking energy: -216.152 Base-Backbone interact. energy: -0.675 local terms energy: -213.264433 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -58.400 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -662.318930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.318930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.746048 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -212.252 Base-Backbone interact. energy: -0.044 local terms energy: -204.094666 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -650.317351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.317351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.629685 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -190.629 Base-Backbone interact. energy: -0.304 local terms energy: -207.208031 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -588.797439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977538 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.991 local terms energy: -172.539344 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -607.061716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400460 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -189.330 Base-Backbone interact. energy: 1.312 local terms energy: -188.605513 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -624.651151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.651151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.711975 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -192.539 Base-Backbone interact. energy: -0.573 local terms energy: -199.756668 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -59.203 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -566.350004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.350004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598759 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -187.291 Base-Backbone interact. energy: -0.368 local terms energy: -173.160139 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -50.350 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -724.153916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.153916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.377217 (E_RNA) where: Base-Base interactions energy: -486.428 where: short stacking energy: -224.479 Base-Backbone interact. energy: 1.082 local terms energy: -239.031040 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -701.598757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.598757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.779810 (E_RNA) where: Base-Base interactions energy: -482.854 where: short stacking energy: -212.872 Base-Backbone interact. energy: -1.039 local terms energy: -217.887152 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -701.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.244667 (E_RNA) where: Base-Base interactions energy: -488.353 where: short stacking energy: -219.736 Base-Backbone interact. energy: -1.291 local terms energy: -211.601477 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -60.154 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -692.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.212063 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -217.237 Base-Backbone interact. energy: -0.110 local terms energy: -217.872035 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -654.103781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.103781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.371974 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -191.788 Base-Backbone interact. energy: -0.051 local terms energy: -221.917527 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -630.479181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.479181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.007333 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -206.110 Base-Backbone interact. energy: -0.426 local terms energy: -186.752651 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -56.867 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: 145 Temperature: 1.200000 Total energy: -596.011752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658575 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -166.653 Base-Backbone interact. energy: -1.299 local terms energy: -191.456770 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.997 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: 145 Temperature: 1.250000 Total energy: -590.450246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216267 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.279 local terms energy: -177.371416 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -39.493 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: 145 Temperature: 1.300000 Total energy: -593.605231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667431 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -168.823 Base-Backbone interact. energy: -1.210 local terms energy: -199.203235 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -589.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665723 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -193.250 Base-Backbone interact. energy: -1.220 local terms energy: -174.645088 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -49.283 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -733.579701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.579701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.663048 (E_RNA) where: Base-Base interactions energy: -502.874 where: short stacking energy: -236.435 Base-Backbone interact. energy: -0.472 local terms energy: -230.316716 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -703.876413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.876413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.308382 (E_RNA) where: Base-Base interactions energy: -472.893 where: short stacking energy: -221.663 Base-Backbone interact. energy: -0.958 local terms energy: -230.457044 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -65.970 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -698.236786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.236786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.336774 (E_RNA) where: Base-Base interactions energy: -470.956 where: short stacking energy: -215.139 Base-Backbone interact. energy: -0.460 local terms energy: -226.920938 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -671.136686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.136686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.471795 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -212.627 Base-Backbone interact. energy: -0.475 local terms energy: -199.291913 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -658.955974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.955974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.711300 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.376 local terms energy: -215.657048 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -63.775 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -660.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.312996 (E_RNA) where: Base-Base interactions energy: -463.254 where: short stacking energy: -209.709 Base-Backbone interact. energy: 1.683 local terms energy: -199.742395 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -630.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.161344 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -190.914 Base-Backbone interact. energy: 0.473 local terms energy: -189.578484 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -588.998561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706210 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -179.917 Base-Backbone interact. energy: -1.859 local terms energy: -185.683152 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -46.306 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: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -604.338547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186032 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -203.452 Base-Backbone interact. energy: 0.933 local terms energy: -184.415089 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -55.731 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -568.142947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390609 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -165.993 Base-Backbone interact. energy: 0.786 local terms energy: -174.296034 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -52.822 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -724.404709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.404709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.879571 (E_RNA) where: Base-Base interactions energy: -501.093 where: short stacking energy: -241.169 Base-Backbone interact. energy: 0.951 local terms energy: -224.738142 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -69.496 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -706.178660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.178660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.442754 (E_RNA) where: Base-Base interactions energy: -483.435 where: short stacking energy: -218.789 Base-Backbone interact. energy: -1.336 local terms energy: -221.671637 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -61.642 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: 147 Temperature: 1.000000 Total energy: -700.817245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.817245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.096999 (E_RNA) where: Base-Base interactions energy: -480.869 where: short stacking energy: -221.109 Base-Backbone interact. energy: -0.927 local terms energy: -219.301155 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -64.853 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -686.877950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.877950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.409154 (E_RNA) where: Base-Base interactions energy: -475.236 where: short stacking energy: -218.746 Base-Backbone interact. energy: -0.013 local terms energy: -212.160256 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -664.792441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.792441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.668084 (E_RNA) where: Base-Base interactions energy: -453.369 where: short stacking energy: -212.304 Base-Backbone interact. energy: -2.079 local terms energy: -211.219259 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -60.012 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -651.473915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.473915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.938729 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.796 local terms energy: -218.272608 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -60.144 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -615.822467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.822467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.132792 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -176.052 Base-Backbone interact. energy: -1.075 local terms energy: -194.543021 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -50.464 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -612.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.559725 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -191.029 Base-Backbone interact. energy: 0.320 local terms energy: -189.609942 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -570.795587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267005 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.346 local terms energy: -176.669774 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -40.031 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -559.432336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035269 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.252 local terms energy: -162.807592 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -738.422194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.422194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.618714 (E_RNA) where: Base-Base interactions energy: -504.179 where: short stacking energy: -241.014 Base-Backbone interact. energy: -0.906 local terms energy: -233.533940 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -705.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.238271 (E_RNA) where: Base-Base interactions energy: -481.901 where: short stacking energy: -230.767 Base-Backbone interact. energy: -0.533 local terms energy: -223.803963 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -63.372 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -704.444250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.444250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.885066 (E_RNA) where: Base-Base interactions energy: -486.326 where: short stacking energy: -233.168 Base-Backbone interact. energy: -0.003 local terms energy: -218.555942 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -65.029 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -676.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.307915 (E_RNA) where: Base-Base interactions energy: -462.836 where: short stacking energy: -207.518 Base-Backbone interact. energy: 1.118 local terms energy: -215.589773 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -54.135 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -678.941353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.941353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.222532 (E_RNA) where: Base-Base interactions energy: -469.997 where: short stacking energy: -220.334 Base-Backbone interact. energy: -0.137 local terms energy: -209.088964 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -61.007 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: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -641.111557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.111557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.096139 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -198.157 Base-Backbone interact. energy: -0.720 local terms energy: -194.840741 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -629.831741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.831741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019905 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.021 local terms energy: -201.081776 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -53.499 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: 148 Temperature: 1.250000 Total energy: -610.721557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.721557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.277784 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -178.964 Base-Backbone interact. energy: -1.366 local terms energy: -181.893535 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -597.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067791 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.490 local terms energy: -188.576729 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -556.838333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513724 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -180.336 Base-Backbone interact. energy: 2.627 local terms energy: -165.646222 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -44.667 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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -714.641145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.641145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.888579 (E_RNA) where: Base-Base interactions energy: -489.682 where: short stacking energy: -234.728 Base-Backbone interact. energy: -0.221 local terms energy: -224.986130 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -67.328 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -722.729086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.729086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.082543 (E_RNA) where: Base-Base interactions energy: -498.169 where: short stacking energy: -244.079 Base-Backbone interact. energy: -0.321 local terms energy: -224.592978 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -688.508425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.508425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.755856 (E_RNA) where: Base-Base interactions energy: -472.125 where: short stacking energy: -226.675 Base-Backbone interact. energy: 0.768 local terms energy: -217.398889 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -63.789 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -675.887333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.887333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.970276 (E_RNA) where: Base-Base interactions energy: -473.509 where: short stacking energy: -221.509 Base-Backbone interact. energy: -1.002 local terms energy: -201.459409 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -63.445 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -654.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.299116 (E_RNA) where: Base-Base interactions energy: -450.457 where: short stacking energy: -201.955 Base-Backbone interact. energy: -0.129 local terms energy: -204.713508 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -651.853924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.853924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.657744 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -183.102 Base-Backbone interact. energy: -1.995 local terms energy: -204.241026 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -621.393130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.393130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.065620 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -172.459 Base-Backbone interact. energy: 1.586 local terms energy: -209.518593 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -618.524769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.524769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.942955 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -198.652 Base-Backbone interact. energy: -0.684 local terms energy: -185.390125 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -605.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403568 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -193.933 Base-Backbone interact. energy: 0.677 local terms energy: -173.669806 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -568.248673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479188 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -176.852 Base-Backbone interact. energy: 1.119 local terms energy: -146.616068 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -719.855921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.855921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.344221 (E_RNA) where: Base-Base interactions energy: -494.210 where: short stacking energy: -227.273 Base-Backbone interact. energy: -1.320 local terms energy: -224.814071 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -66.533 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -702.522526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.522526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.975734 (E_RNA) where: Base-Base interactions energy: -486.355 where: short stacking energy: -228.325 Base-Backbone interact. energy: -0.253 local terms energy: -216.367153 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -66.146 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -687.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.107142 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -210.551 Base-Backbone interact. energy: -0.023 local terms energy: -229.203637 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -60.734 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -682.529208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.529208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.662817 (E_RNA) where: Base-Base interactions energy: -461.503 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.081 local terms energy: -221.078529 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -656.293004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.701226 (E_RNA) where: Base-Base interactions energy: -456.642 where: short stacking energy: -206.715 Base-Backbone interact. energy: 0.335 local terms energy: -200.394206 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -647.700734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.700734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.270528 (E_RNA) where: Base-Base interactions energy: -463.064 where: short stacking energy: -199.407 Base-Backbone interact. energy: -0.048 local terms energy: -185.159066 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -59.573 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: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -632.053756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.053756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.348216 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -206.776 Base-Backbone interact. energy: -1.017 local terms energy: -185.874520 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -599.337140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898696 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -185.138 Base-Backbone interact. energy: -0.280 local terms energy: -184.080368 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -609.604572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.174661 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -191.820 Base-Backbone interact. energy: -0.151 local terms energy: -176.883354 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -54.717 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -534.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.128654 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.624 local terms energy: -167.762162 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -734.659699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.659699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.947053 (E_RNA) where: Base-Base interactions energy: -502.247 where: short stacking energy: -234.668 Base-Backbone interact. energy: -0.094 local terms energy: -232.606441 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -67.583 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -736.911381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.112853 (E_RNA) where: Base-Base interactions energy: -490.640 where: short stacking energy: -227.213 Base-Backbone interact. energy: 1.274 local terms energy: -247.746514 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -679.376916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.376916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.997052 (E_RNA) where: Base-Base interactions energy: -467.267 where: short stacking energy: -203.565 Base-Backbone interact. energy: -0.898 local terms energy: -211.831797 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -677.118678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.118678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.833835 (E_RNA) where: Base-Base interactions energy: -465.185 where: short stacking energy: -213.472 Base-Backbone interact. energy: 0.477 local terms energy: -213.126072 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -655.022605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.022605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.405318 (E_RNA) where: Base-Base interactions energy: -456.281 where: short stacking energy: -214.306 Base-Backbone interact. energy: -0.014 local terms energy: -199.110887 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -55.454 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: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -647.451856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.451856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.816695 (E_RNA) where: Base-Base interactions energy: -462.117 where: short stacking energy: -209.669 Base-Backbone interact. energy: 2.185 local terms energy: -187.884180 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -56.352 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -618.540226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.540226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.160176 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -193.004 Base-Backbone interact. energy: -1.014 local terms energy: -178.742297 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -648.722184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.136741 (E_RNA) where: Base-Base interactions energy: -455.900 where: short stacking energy: -204.957 Base-Backbone interact. energy: -1.544 local terms energy: -191.692858 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -602.674631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.674631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638996 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.180 local terms energy: -164.892417 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -50.554 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -574.131313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277950 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -187.499 Base-Backbone interact. energy: 1.398 local terms energy: -166.523389 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -726.814177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.814177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.103264 (E_RNA) where: Base-Base interactions energy: -495.357 where: short stacking energy: -230.661 Base-Backbone interact. energy: -0.424 local terms energy: -231.322612 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -64.400 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -735.777510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.777510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.894063 (E_RNA) where: Base-Base interactions energy: -509.900 where: short stacking energy: -248.355 Base-Backbone interact. energy: -0.025 local terms energy: -225.969877 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -70.229 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -684.601531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.601531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.178292 (E_RNA) where: Base-Base interactions energy: -476.373 where: short stacking energy: -206.197 Base-Backbone interact. energy: 1.708 local terms energy: -210.513097 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -673.670734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.670734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.837519 (E_RNA) where: Base-Base interactions energy: -479.381 where: short stacking energy: -209.543 Base-Backbone interact. energy: -0.314 local terms energy: -194.142311 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -650.772978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.772978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.163582 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -197.269 Base-Backbone interact. energy: -0.142 local terms energy: -204.175775 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -666.498190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.498190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.656557 (E_RNA) where: Base-Base interactions energy: -471.600 where: short stacking energy: -217.013 Base-Backbone interact. energy: 0.236 local terms energy: -195.292134 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -57.555 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -636.677066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.677066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.933886 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -196.106 Base-Backbone interact. energy: 0.511 local terms energy: -196.254833 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -54.554 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -600.534242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774835 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -182.180 Base-Backbone interact. energy: -1.107 local terms energy: -183.291721 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -61.400 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -570.441957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400239 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.896 local terms energy: -178.459381 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -581.588163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200014 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -179.398 Base-Backbone interact. energy: -0.204 local terms energy: -168.128949 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -733.770469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.770469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.369439 (E_RNA) where: Base-Base interactions energy: -511.416 where: short stacking energy: -248.201 Base-Backbone interact. energy: -0.367 local terms energy: -222.586259 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -69.521 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -716.460500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.460500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.521347 (E_RNA) where: Base-Base interactions energy: -484.374 where: short stacking energy: -222.926 Base-Backbone interact. energy: -0.038 local terms energy: -232.109444 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -697.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.216796 (E_RNA) where: Base-Base interactions energy: -487.764 where: short stacking energy: -215.747 Base-Backbone interact. energy: -0.310 local terms energy: -210.142230 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -52.123 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -676.940790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.940790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.087004 (E_RNA) where: Base-Base interactions energy: -469.728 where: short stacking energy: -211.172 Base-Backbone interact. energy: 0.440 local terms energy: -207.798759 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -669.512239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.512239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.619568 (E_RNA) where: Base-Base interactions energy: -457.244 where: short stacking energy: -208.886 Base-Backbone interact. energy: -0.158 local terms energy: -212.217893 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -651.878294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.878294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.056157 (E_RNA) where: Base-Base interactions energy: -455.477 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.781 local terms energy: -195.798789 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -631.520210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.520210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.236269 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -204.884 Base-Backbone interact. energy: -0.492 local terms energy: -191.397541 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -625.053203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.053203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.357024 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -193.725 Base-Backbone interact. energy: -0.483 local terms energy: -198.960937 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -588.344743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132161 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -185.396 Base-Backbone interact. energy: 0.020 local terms energy: -165.051877 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.351 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: 153 Temperature: 1.350000 Total energy: -571.619086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124445 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -179.814 Base-Backbone interact. energy: -0.781 local terms energy: -154.598099 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -737.566657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.566657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.794230 (E_RNA) where: Base-Base interactions energy: -508.366 where: short stacking energy: -242.501 Base-Backbone interact. energy: 0.163 local terms energy: -229.590534 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -698.471240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.471240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.616776 (E_RNA) where: Base-Base interactions energy: -469.773 where: short stacking energy: -213.421 Base-Backbone interact. energy: -0.756 local terms energy: -228.087660 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -696.131646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.131646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.259913 (E_RNA) where: Base-Base interactions energy: -489.930 where: short stacking energy: -229.516 Base-Backbone interact. energy: 1.282 local terms energy: -208.611512 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -58.963 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -662.689726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.689726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.912207 (E_RNA) where: Base-Base interactions energy: -454.609 where: short stacking energy: -199.072 Base-Backbone interact. energy: -0.528 local terms energy: -207.775434 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -52.553 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -652.836638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.836638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.332508 (E_RNA) where: Base-Base interactions energy: -462.187 where: short stacking energy: -209.811 Base-Backbone interact. energy: -0.206 local terms energy: -190.939118 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -655.423876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.423876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.081446 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -197.110 Base-Backbone interact. energy: -1.035 local terms energy: -211.122699 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -633.927237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.927237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853375 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -200.393 Base-Backbone interact. energy: 0.110 local terms energy: -204.088257 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -620.221504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.689860 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.728 local terms energy: -196.865912 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -56.279 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -600.854264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263327 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.466 local terms energy: -183.849036 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -50.657 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: 154 Temperature: 1.350000 Total energy: -564.720292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136793 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.427 local terms energy: -178.813301 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -725.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.234580 (E_RNA) where: Base-Base interactions energy: -494.878 where: short stacking energy: -234.478 Base-Backbone interact. energy: -0.159 local terms energy: -231.197150 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -703.800153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.800153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.113618 (E_RNA) where: Base-Base interactions energy: -482.817 where: short stacking energy: -221.813 Base-Backbone interact. energy: -0.070 local terms energy: -221.226136 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -65.325 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -681.476470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.476470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.719871 (E_RNA) where: Base-Base interactions energy: -469.674 where: short stacking energy: -208.897 Base-Backbone interact. energy: -0.432 local terms energy: -211.613435 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -54.034 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -665.343661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.682151 (E_RNA) where: Base-Base interactions energy: -459.367 where: short stacking energy: -215.174 Base-Backbone interact. energy: -0.171 local terms energy: -206.144168 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -662.373697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.373697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.145962 (E_RNA) where: Base-Base interactions energy: -459.742 where: short stacking energy: -203.535 Base-Backbone interact. energy: 0.142 local terms energy: -203.546593 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -644.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.215202 (E_RNA) where: Base-Base interactions energy: -452.343 where: short stacking energy: -203.994 Base-Backbone interact. energy: -0.231 local terms energy: -191.640716 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -647.840071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.217592 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -198.075 Base-Backbone interact. energy: -1.803 local terms energy: -203.185361 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -606.094329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053639 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -181.744 Base-Backbone interact. energy: -0.265 local terms energy: -189.004667 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -588.992109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602148 (E_RNA) where: Base-Base interactions energy: -404.341 where: short stacking energy: -175.008 Base-Backbone interact. energy: 0.340 local terms energy: -185.600506 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -49.640 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -591.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443578 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -197.440 Base-Backbone interact. energy: -0.728 local terms energy: -169.894717 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -55.037 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -725.125533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.125533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.503944 (E_RNA) where: Base-Base interactions energy: -494.430 where: short stacking energy: -226.637 Base-Backbone interact. energy: -0.011 local terms energy: -231.063028 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -65.126 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: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -704.108789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.108789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.359298 (E_RNA) where: Base-Base interactions energy: -477.201 where: short stacking energy: -223.763 Base-Backbone interact. energy: 0.224 local terms energy: -227.381867 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -63.262 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -694.868675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.868675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.188991 (E_RNA) where: Base-Base interactions energy: -479.786 where: short stacking energy: -222.821 Base-Backbone interact. energy: -1.560 local terms energy: -213.842938 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -698.730920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.730920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.053478 (E_RNA) where: Base-Base interactions energy: -480.607 where: short stacking energy: -224.065 Base-Backbone interact. energy: 3.951 local terms energy: -223.397350 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -56.873 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -658.588894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.588894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.176715 (E_RNA) where: Base-Base interactions energy: -455.734 where: short stacking energy: -207.443 Base-Backbone interact. energy: -0.485 local terms energy: -202.956975 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -643.261857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.261857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.742169 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -210.007 Base-Backbone interact. energy: -0.618 local terms energy: -195.326532 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -631.011968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.011968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.935372 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -193.976 Base-Backbone interact. energy: -0.315 local terms energy: -199.611046 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -612.659361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.659361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.142229 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -189.042 Base-Backbone interact. energy: -0.968 local terms energy: -187.829762 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -572.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691921 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -170.958 Base-Backbone interact. energy: 0.475 local terms energy: -176.072420 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -597.379740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109296 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -186.151 Base-Backbone interact. energy: -0.016 local terms energy: -190.285497 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -729.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.997672 (E_RNA) where: Base-Base interactions energy: -494.822 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.037 local terms energy: -235.138888 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -67.160 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -728.044495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.044495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.344600 (E_RNA) where: Base-Base interactions energy: -495.974 where: short stacking energy: -231.807 Base-Backbone interact. energy: -0.158 local terms energy: -232.212354 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -67.876 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: 157 Temperature: 1.000000 Total energy: -671.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.915619 (E_RNA) where: Base-Base interactions energy: -464.714 where: short stacking energy: -199.351 Base-Backbone interact. energy: -1.118 local terms energy: -206.083867 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -54.307 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -708.919902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.919902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.076107 (E_RNA) where: Base-Base interactions energy: -496.749 where: short stacking energy: -219.787 Base-Backbone interact. energy: -0.077 local terms energy: -212.249734 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -673.707313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.707313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.355782 (E_RNA) where: Base-Base interactions energy: -477.190 where: short stacking energy: -195.624 Base-Backbone interact. energy: -0.141 local terms energy: -197.024644 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -650.875517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.875517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.356758 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -200.344 Base-Backbone interact. energy: -0.529 local terms energy: -195.892675 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -610.545019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903907 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -185.536 Base-Backbone interact. energy: -0.623 local terms energy: -171.429965 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.059 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -615.340652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401544 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -199.846 Base-Backbone interact. energy: -1.419 local terms energy: -190.081329 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.519 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -604.986955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.986955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529550 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -177.027 Base-Backbone interact. energy: 0.435 local terms energy: -199.366603 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -55.192 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -583.284100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673070 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.181 local terms energy: -185.896322 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -728.667129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.667129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.134364 (E_RNA) where: Base-Base interactions energy: -498.879 where: short stacking energy: -231.141 Base-Backbone interact. energy: -0.067 local terms energy: -230.188214 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -64.830 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -703.932327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.932327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.196671 (E_RNA) where: Base-Base interactions energy: -468.524 where: short stacking energy: -217.940 Base-Backbone interact. energy: -0.971 local terms energy: -234.701584 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -67.507 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: 158 Temperature: 1.000000 Total energy: -677.944324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.338379 (E_RNA) where: Base-Base interactions energy: -478.703 where: short stacking energy: -223.804 Base-Backbone interact. energy: -0.139 local terms energy: -199.496779 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -57.951 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -672.914640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.914640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.026993 (E_RNA) where: Base-Base interactions energy: -476.500 where: short stacking energy: -207.729 Base-Backbone interact. energy: -1.053 local terms energy: -196.473887 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -687.251745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.251745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.864083 (E_RNA) where: Base-Base interactions energy: -482.185 where: short stacking energy: -209.698 Base-Backbone interact. energy: -0.048 local terms energy: -205.630474 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -59.254 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -644.939868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.939868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.384895 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -199.713 Base-Backbone interact. energy: -0.132 local terms energy: -204.766628 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -54.963 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -629.590365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.590365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.250052 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -203.965 Base-Backbone interact. energy: -0.299 local terms energy: -195.312178 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -52.662 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -619.588778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.588778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.839741 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -202.730 Base-Backbone interact. energy: -1.039 local terms energy: -186.891058 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -585.559120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235060 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -183.201 Base-Backbone interact. energy: -0.844 local terms energy: -173.696449 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -578.150038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270024 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -181.852 Base-Backbone interact. energy: -1.080 local terms energy: -181.597976 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.624 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -718.329948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.329948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.414617 (E_RNA) where: Base-Base interactions energy: -482.761 where: short stacking energy: -227.452 Base-Backbone interact. energy: -1.312 local terms energy: -234.341076 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -67.829 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -727.497065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.497065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.656820 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -228.554 Base-Backbone interact. energy: -1.116 local terms energy: -230.929325 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -676.750669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.750669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.994480 (E_RNA) where: Base-Base interactions energy: -469.721 where: short stacking energy: -208.707 Base-Backbone interact. energy: 0.446 local terms energy: -207.718993 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -685.299040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.299040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.545284 (E_RNA) where: Base-Base interactions energy: -471.971 where: short stacking energy: -207.657 Base-Backbone interact. energy: -0.289 local terms energy: -213.285319 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -675.870722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.870722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.193601 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -211.284 Base-Backbone interact. energy: -0.717 local terms energy: -213.746712 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -640.059027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.059027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.313068 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -194.328 Base-Backbone interact. energy: 0.099 local terms energy: -197.000911 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -617.266743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.266743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.864146 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -192.730 Base-Backbone interact. energy: -0.354 local terms energy: -173.990004 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.691 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -617.593628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.593628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.125420 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -185.876 Base-Backbone interact. energy: 0.149 local terms energy: -196.570721 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -55.453 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -595.414932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558804 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -189.079 Base-Backbone interact. energy: -0.083 local terms energy: -175.680483 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -47.551 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -560.787458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351645 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -167.559 Base-Backbone interact. energy: 0.012 local terms energy: -181.359020 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -728.836361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.836361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.578999 (E_RNA) where: Base-Base interactions energy: -494.758 where: short stacking energy: -234.357 Base-Backbone interact. energy: -1.303 local terms energy: -233.518722 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -714.020384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.020384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.431727 (E_RNA) where: Base-Base interactions energy: -496.320 where: short stacking energy: -234.968 Base-Backbone interact. energy: -0.331 local terms energy: -217.780673 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -67.307 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -687.920737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.920737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.198293 (E_RNA) where: Base-Base interactions energy: -467.778 where: short stacking energy: -212.661 Base-Backbone interact. energy: 0.682 local terms energy: -221.101639 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -680.477551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.477551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.085086 (E_RNA) where: Base-Base interactions energy: -467.758 where: short stacking energy: -206.177 Base-Backbone interact. energy: -2.291 local terms energy: -211.035835 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -665.117097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.117097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.473921 (E_RNA) where: Base-Base interactions energy: -463.206 where: short stacking energy: -204.633 Base-Backbone interact. energy: -0.779 local terms energy: -201.489605 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -58.286 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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -660.038858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.038858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.861795 (E_RNA) where: Base-Base interactions energy: -452.714 where: short stacking energy: -202.820 Base-Backbone interact. energy: 0.239 local terms energy: -208.387411 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -630.193096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.193096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.765925 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -184.582 Base-Backbone interact. energy: -1.082 local terms energy: -201.441319 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -52.817 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -618.410575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.410575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.987832 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -205.098 Base-Backbone interact. energy: -0.942 local terms energy: -191.624144 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 2.577 (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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -591.091142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377224 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -178.275 Base-Backbone interact. energy: -0.113 local terms energy: -179.610837 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -534.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907945 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.016 local terms energy: -173.847795 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -43.831 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -728.755908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.755908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923170 (E_RNA) where: Base-Base interactions energy: -505.549 where: short stacking energy: -237.563 Base-Backbone interact. energy: -1.059 local terms energy: -222.315069 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -717.073617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.073617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.156171 (E_RNA) where: Base-Base interactions energy: -494.802 where: short stacking energy: -237.248 Base-Backbone interact. energy: -1.161 local terms energy: -221.193345 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -699.776550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.776550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.520686 (E_RNA) where: Base-Base interactions energy: -490.809 where: short stacking energy: -226.642 Base-Backbone interact. energy: 0.280 local terms energy: -209.992264 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -57.476 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -687.645673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.645673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.148731 (E_RNA) where: Base-Base interactions energy: -483.066 where: short stacking energy: -215.770 Base-Backbone interact. energy: -0.602 local terms energy: -204.480527 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -61.367 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -664.159542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.159542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.605345 (E_RNA) where: Base-Base interactions energy: -452.839 where: short stacking energy: -195.887 Base-Backbone interact. energy: 0.038 local terms energy: -211.804772 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -648.186439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.186439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.916433 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -204.517 Base-Backbone interact. energy: 0.595 local terms energy: -203.569791 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -629.170473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.170473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.494406 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -201.658 Base-Backbone interact. energy: -0.442 local terms energy: -204.293583 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -612.584023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.584023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.265539 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -204.864 Base-Backbone interact. energy: -0.044 local terms energy: -189.738807 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -605.389072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245859 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -187.198 Base-Backbone interact. energy: -0.157 local terms energy: -186.540550 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -569.637591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094245 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.849 local terms energy: -186.192173 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -729.225252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.225252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.379157 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -234.698 Base-Backbone interact. energy: -1.021 local terms energy: -233.456595 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -69.070 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: 162 Temperature: 0.950000 Total energy: -718.662472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.662472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.934207 (E_RNA) where: Base-Base interactions energy: -488.327 where: short stacking energy: -224.115 Base-Backbone interact. energy: -0.635 local terms energy: -229.972154 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -63.199 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: 162 Temperature: 1.000000 Total energy: -695.870869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.870869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.767632 (E_RNA) where: Base-Base interactions energy: -477.779 where: short stacking energy: -214.150 Base-Backbone interact. energy: -0.169 local terms energy: -218.819291 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -65.247 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -680.966287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.966287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.243553 (E_RNA) where: Base-Base interactions energy: -466.411 where: short stacking energy: -210.019 Base-Backbone interact. energy: 1.908 local terms energy: -216.740840 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -60.603 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -655.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.065253 (E_RNA) where: Base-Base interactions energy: -458.895 where: short stacking energy: -210.160 Base-Backbone interact. energy: 0.140 local terms energy: -197.309479 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -56.051 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -644.545797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.038639 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -193.962 Base-Backbone interact. energy: -1.045 local terms energy: -204.971719 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -643.599397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.599397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.930895 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -193.249 Base-Backbone interact. energy: -0.194 local terms energy: -201.106928 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -593.679895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948054 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -185.164 Base-Backbone interact. energy: 1.656 local terms energy: -181.592571 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -587.512374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101949 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -183.332 Base-Backbone interact. energy: -0.566 local terms energy: -177.070262 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -564.219197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847173 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -178.367 Base-Backbone interact. energy: -0.702 local terms energy: -157.049453 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -726.588911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.588911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.882525 (E_RNA) where: Base-Base interactions energy: -494.399 where: short stacking energy: -233.634 Base-Backbone interact. energy: -0.100 local terms energy: -232.382639 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -65.871 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: 163 Temperature: 0.950000 Total energy: -699.756205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.756205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.065447 (E_RNA) where: Base-Base interactions energy: -478.441 where: short stacking energy: -225.823 Base-Backbone interact. energy: -0.029 local terms energy: -221.595720 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -59.377 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: 163 Temperature: 1.000000 Total energy: -688.116277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.116277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.198366 (E_RNA) where: Base-Base interactions energy: -470.448 where: short stacking energy: -202.401 Base-Backbone interact. energy: -1.430 local terms energy: -216.320919 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -62.179 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -672.821106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.821106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.839875 (E_RNA) where: Base-Base interactions energy: -470.048 where: short stacking energy: -210.383 Base-Backbone interact. energy: -0.181 local terms energy: -203.611425 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -658.083649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.083649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.923583 (E_RNA) where: Base-Base interactions energy: -459.097 where: short stacking energy: -209.039 Base-Backbone interact. energy: 0.014 local terms energy: -199.840312 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -639.652668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.652668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.112506 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -208.688 Base-Backbone interact. energy: -0.161 local terms energy: -205.943310 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -628.951782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.951782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.212738 (E_RNA) where: Base-Base interactions energy: -451.282 where: short stacking energy: -193.437 Base-Backbone interact. energy: 0.057 local terms energy: -177.987511 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -614.321961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.321961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.518410 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -179.801 Base-Backbone interact. energy: -1.029 local terms energy: -174.812749 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -49.851 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -588.228284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747118 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -183.298 Base-Backbone interact. energy: -0.165 local terms energy: -185.069890 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 1.519 (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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -551.322361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344652 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -161.772 Base-Backbone interact. energy: -1.289 local terms energy: -172.840224 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -726.408399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.408399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.647030 (E_RNA) where: Base-Base interactions energy: -495.398 where: short stacking energy: -238.851 Base-Backbone interact. energy: -0.369 local terms energy: -230.880199 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -67.059 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -708.399895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.399895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.849360 (E_RNA) where: Base-Base interactions energy: -474.430 where: short stacking energy: -216.695 Base-Backbone interact. energy: -1.306 local terms energy: -233.112888 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -66.022 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: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -680.035272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.398191 (E_RNA) where: Base-Base interactions energy: -473.209 where: short stacking energy: -199.649 Base-Backbone interact. energy: -0.460 local terms energy: -206.728318 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -55.650 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -679.994149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.994149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.106809 (E_RNA) where: Base-Base interactions energy: -473.871 where: short stacking energy: -213.654 Base-Backbone interact. energy: -0.734 local terms energy: -205.501430 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -653.139136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.139136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.349471 (E_RNA) where: Base-Base interactions energy: -457.942 where: short stacking energy: -198.970 Base-Backbone interact. energy: -0.828 local terms energy: -194.579672 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -52.549 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -641.708619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.708619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.050745 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -198.416 Base-Backbone interact. energy: -0.816 local terms energy: -189.646814 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -643.344364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.344364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.859024 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -195.249 Base-Backbone interact. energy: -0.097 local terms energy: -202.469038 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -56.646 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -619.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124831 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -178.330 Base-Backbone interact. energy: -1.619 local terms energy: -208.659650 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -48.581 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -585.044759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479429 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -169.277 Base-Backbone interact. energy: 0.977 local terms energy: -190.827770 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -46.016 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -577.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333512 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -174.268 Base-Backbone interact. energy: 0.457 local terms energy: -175.657038 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -46.244 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -730.279308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.279308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.635807 (E_RNA) where: Base-Base interactions energy: -489.574 where: short stacking energy: -236.017 Base-Backbone interact. energy: -0.692 local terms energy: -240.369496 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -66.231 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -707.968906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.968906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.854852 (E_RNA) where: Base-Base interactions energy: -493.061 where: short stacking energy: -219.100 Base-Backbone interact. energy: -0.067 local terms energy: -215.727117 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -59.974 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -701.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.162730 (E_RNA) where: Base-Base interactions energy: -477.788 where: short stacking energy: -215.938 Base-Backbone interact. energy: -0.031 local terms energy: -224.344285 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -662.017935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.017935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.509591 (E_RNA) where: Base-Base interactions energy: -453.605 where: short stacking energy: -213.066 Base-Backbone interact. energy: -0.537 local terms energy: -208.367553 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -63.003 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -662.854853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.854853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.288277 (E_RNA) where: Base-Base interactions energy: -450.538 where: short stacking energy: -210.705 Base-Backbone interact. energy: -0.770 local terms energy: -211.980870 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -59.877 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -638.600221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.600221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.987729 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -191.401 Base-Backbone interact. energy: 0.388 local terms energy: -193.502488 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.224 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -634.014644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.014644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.745066 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -196.235 Base-Backbone interact. energy: -0.015 local terms energy: -196.485837 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -55.374 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -620.127299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.171511 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -195.832 Base-Backbone interact. energy: 1.635 local terms energy: -207.934633 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 2.044 (S_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: 165 Temperature: 1.300000 Total energy: -555.099490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836026 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -167.401 Base-Backbone interact. energy: 1.635 local terms energy: -172.061117 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -604.577490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752407 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.533 local terms energy: -182.043455 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -59.448 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: 166 Temperature: 0.900000 Total energy: -733.128383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.128383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.708939 (E_RNA) where: Base-Base interactions energy: -502.984 where: short stacking energy: -236.144 Base-Backbone interact. energy: -2.001 local terms energy: -228.723407 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -712.883824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.883824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.976271 (E_RNA) where: Base-Base interactions energy: -500.898 where: short stacking energy: -238.094 Base-Backbone interact. energy: -0.816 local terms energy: -211.262239 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -66.238 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -688.690931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.690931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.732138 (E_RNA) where: Base-Base interactions energy: -484.163 where: short stacking energy: -214.574 Base-Backbone interact. energy: -0.741 local terms energy: -203.828751 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -61.335 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -674.096682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.096682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.542679 (E_RNA) where: Base-Base interactions energy: -480.203 where: short stacking energy: -205.631 Base-Backbone interact. energy: -0.293 local terms energy: -194.046342 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -57.906 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -652.061293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.061293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.674414 (E_RNA) where: Base-Base interactions energy: -455.960 where: short stacking energy: -196.019 Base-Backbone interact. energy: 5.582 local terms energy: -202.296971 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -54.143 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: 166 Temperature: 1.150000 Total energy: -640.116263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.116263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.658263 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -193.316 Base-Backbone interact. energy: -0.778 local terms energy: -190.107503 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -626.148988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.148988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807821 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -191.833 Base-Backbone interact. energy: -0.564 local terms energy: -193.894864 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -606.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792742 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -187.508 Base-Backbone interact. energy: 0.278 local terms energy: -184.105076 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -52.958 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -601.941964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572347 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -191.356 Base-Backbone interact. energy: -2.124 local terms energy: -182.507565 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -551.813468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179063 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.665 local terms energy: -166.720901 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -735.406167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.406167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.684856 (E_RNA) where: Base-Base interactions energy: -506.484 where: short stacking energy: -233.338 Base-Backbone interact. energy: -0.016 local terms energy: -229.185273 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -720.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.905863 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -240.614 Base-Backbone interact. energy: -1.060 local terms energy: -216.699950 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -703.593482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.593482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.694383 (E_RNA) where: Base-Base interactions energy: -496.084 where: short stacking energy: -224.267 Base-Backbone interact. energy: -0.476 local terms energy: -207.133709 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -687.530824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.530824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.709707 (E_RNA) where: Base-Base interactions energy: -471.919 where: short stacking energy: -215.280 Base-Backbone interact. energy: -0.971 local terms energy: -214.819750 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -60.071 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -665.937553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.937553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.340586 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -204.936 Base-Backbone interact. energy: -1.158 local terms energy: -205.955278 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -643.116933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.289435 (E_RNA) where: Base-Base interactions energy: -451.575 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.496 local terms energy: -191.218152 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -624.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.333530 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -192.150 Base-Backbone interact. energy: 0.792 local terms energy: -194.206693 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -606.188844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.530245 (E_RNA) where: Base-Base interactions energy: -425.755 where: short stacking energy: -191.419 Base-Backbone interact. energy: 0.706 local terms energy: -181.481156 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -592.714552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465161 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -171.545 Base-Backbone interact. energy: 0.046 local terms energy: -184.862780 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -52.220 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -529.741328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032972 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.836 local terms energy: -170.095843 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -716.749346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.749346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.072117 (E_RNA) where: Base-Base interactions energy: -500.925 where: short stacking energy: -233.445 Base-Backbone interact. energy: -0.155 local terms energy: -215.991686 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -66.205 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: 168 Temperature: 0.950000 Total energy: -710.963350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.963350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.103730 (E_RNA) where: Base-Base interactions energy: -489.077 where: short stacking energy: -224.056 Base-Backbone interact. energy: 1.123 local terms energy: -223.150243 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -60.212 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -714.332321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.332321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.600339 (E_RNA) where: Base-Base interactions energy: -502.601 where: short stacking energy: -220.709 Base-Backbone interact. energy: 0.118 local terms energy: -212.117297 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -63.695 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -677.065148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.065148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.693835 (E_RNA) where: Base-Base interactions energy: -464.226 where: short stacking energy: -204.269 Base-Backbone interact. energy: 0.066 local terms energy: -213.533250 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -663.615879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.615879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.721131 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -204.689 Base-Backbone interact. energy: -0.503 local terms energy: -207.204892 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -58.182 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -654.129547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.129547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.533249 (E_RNA) where: Base-Base interactions energy: -448.870 where: short stacking energy: -208.003 Base-Backbone interact. energy: -0.481 local terms energy: -205.181466 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -625.990460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.990460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.785072 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -196.063 Base-Backbone interact. energy: -0.333 local terms energy: -187.680935 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -52.597 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -622.418045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.418045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.790896 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -188.937 Base-Backbone interact. energy: 2.779 local terms energy: -191.607891 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -57.900 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -580.484606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308409 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.195 local terms energy: -177.992664 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -522.680934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471415 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -158.519 Base-Backbone interact. energy: 0.299 local terms energy: -160.365011 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -739.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.642092 (E_RNA) where: Base-Base interactions energy: -505.022 where: short stacking energy: -235.471 Base-Backbone interact. energy: -0.978 local terms energy: -233.642468 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -66.935 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: 169 Temperature: 0.950000 Total energy: -713.655300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.655300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.609211 (E_RNA) where: Base-Base interactions energy: -489.755 where: short stacking energy: -233.551 Base-Backbone interact. energy: -0.010 local terms energy: -224.844657 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -704.733013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.733013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.067537 (E_RNA) where: Base-Base interactions energy: -484.325 where: short stacking energy: -223.083 Base-Backbone interact. energy: -0.328 local terms energy: -220.413929 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -689.134934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.134934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.362825 (E_RNA) where: Base-Base interactions energy: -475.218 where: short stacking energy: -212.609 Base-Backbone interact. energy: 1.921 local terms energy: -216.066195 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -60.255 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -664.972178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.451490 (E_RNA) where: Base-Base interactions energy: -457.388 where: short stacking energy: -210.800 Base-Backbone interact. energy: -0.064 local terms energy: -208.000055 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -60.625 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: 169 Temperature: 1.150000 Total energy: -651.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398291 (E_RNA) where: Base-Base interactions energy: -449.152 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.024 local terms energy: -203.222085 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -625.260320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.260320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.662989 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -190.795 Base-Backbone interact. energy: -0.015 local terms energy: -218.133503 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -613.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.578966 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.797 local terms energy: -199.039142 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -56.946 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -585.384719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799553 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -173.950 Base-Backbone interact. energy: 0.240 local terms energy: -180.535368 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -552.996641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697649 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.626 local terms energy: -173.585256 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -721.668599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.668599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.789356 (E_RNA) where: Base-Base interactions energy: -494.051 where: short stacking energy: -219.038 Base-Backbone interact. energy: 0.458 local terms energy: -228.196695 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -64.463 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -711.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.840514 (E_RNA) where: Base-Base interactions energy: -491.249 where: short stacking energy: -229.878 Base-Backbone interact. energy: 0.870 local terms energy: -221.461015 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -703.958248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.639153 (E_RNA) where: Base-Base interactions energy: -492.223 where: short stacking energy: -205.640 Base-Backbone interact. energy: -0.155 local terms energy: -212.261178 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -60.250 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -684.306535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.306535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.926412 (E_RNA) where: Base-Base interactions energy: -467.790 where: short stacking energy: -226.659 Base-Backbone interact. energy: -0.749 local terms energy: -216.386843 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -63.525 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -651.928991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.928991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.692612 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -209.690 Base-Backbone interact. energy: -0.850 local terms energy: -202.673138 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -54.863 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -645.448992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.448992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.267786 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -201.720 Base-Backbone interact. energy: -0.671 local terms energy: -204.771918 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -58.376 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -639.188468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.188468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.753253 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -205.882 Base-Backbone interact. energy: -0.465 local terms energy: -195.333859 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -620.572050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.572050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.183587 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -184.664 Base-Backbone interact. energy: -0.701 local terms energy: -195.829262 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -577.204370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241943 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -172.978 Base-Backbone interact. energy: 7.551 local terms energy: -168.922518 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -47.710 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -536.656293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779914 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -159.792 Base-Backbone interact. energy: 0.220 local terms energy: -163.848867 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.124 (S_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: 171 Temperature: 0.900000 Total energy: -728.871799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.871799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.497516 (E_RNA) where: Base-Base interactions energy: -496.362 where: short stacking energy: -231.023 Base-Backbone interact. energy: -0.096 local terms energy: -233.039191 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -709.259450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.259450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.631145 (E_RNA) where: Base-Base interactions energy: -481.047 where: short stacking energy: -232.621 Base-Backbone interact. energy: -0.108 local terms energy: -228.475735 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -701.358613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.358613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.892699 (E_RNA) where: Base-Base interactions energy: -483.557 where: short stacking energy: -217.071 Base-Backbone interact. energy: -2.582 local terms energy: -215.753210 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -676.445225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.445225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.128010 (E_RNA) where: Base-Base interactions energy: -457.630 where: short stacking energy: -207.133 Base-Backbone interact. energy: -0.585 local terms energy: -218.912645 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -60.320 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -671.513161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.513161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.353503 (E_RNA) where: Base-Base interactions energy: -460.809 where: short stacking energy: -216.904 Base-Backbone interact. energy: 0.204 local terms energy: -211.747868 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -652.118277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.118277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.455788 (E_RNA) where: Base-Base interactions energy: -451.363 where: short stacking energy: -193.429 Base-Backbone interact. energy: -0.643 local terms energy: -200.449864 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -57.336 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -631.568388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.003833 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -180.273 Base-Backbone interact. energy: -0.470 local terms energy: -209.100049 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -619.212247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.212247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.391270 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -182.261 Base-Backbone interact. energy: -0.225 local terms energy: -198.796027 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -581.960807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696955 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -184.308 Base-Backbone interact. energy: 0.715 local terms energy: -170.547792 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.315 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -548.408671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757929 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.003 local terms energy: -169.897129 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.504 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: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -733.798623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.798623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.177379 (E_RNA) where: Base-Base interactions energy: -492.191 where: short stacking energy: -237.665 Base-Backbone interact. energy: -0.873 local terms energy: -241.112644 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -65.067 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: 172 Temperature: 0.950000 Total energy: -713.721012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.721012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.960607 (E_RNA) where: Base-Base interactions energy: -485.469 where: short stacking energy: -226.690 Base-Backbone interact. energy: -0.899 local terms energy: -227.592332 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -687.075934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.075934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.456458 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -215.507 Base-Backbone interact. energy: -0.075 local terms energy: -221.680086 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -684.555549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.555549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.239939 (E_RNA) where: Base-Base interactions energy: -470.586 where: short stacking energy: -211.859 Base-Backbone interact. energy: -0.706 local terms energy: -214.947588 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -668.613148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.613148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.122226 (E_RNA) where: Base-Base interactions energy: -459.211 where: short stacking energy: -203.984 Base-Backbone interact. energy: -0.285 local terms energy: -209.626907 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -645.793306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.793306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.997747 (E_RNA) where: Base-Base interactions energy: -450.101 where: short stacking energy: -192.384 Base-Backbone interact. energy: 1.440 local terms energy: -197.336721 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -636.836892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.836892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.783428 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -193.659 Base-Backbone interact. energy: -0.237 local terms energy: -197.881353 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -611.092067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.092067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330945 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -193.322 Base-Backbone interact. energy: -0.115 local terms energy: -188.589468 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -611.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400801 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -203.757 Base-Backbone interact. energy: -0.084 local terms energy: -177.756836 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -56.372 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -541.522049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222623 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.335 local terms energy: -157.002291 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.082 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -712.078893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.078893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.414291 (E_RNA) where: Base-Base interactions energy: -483.033 where: short stacking energy: -216.020 Base-Backbone interact. energy: -0.269 local terms energy: -229.112429 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -738.253152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.253152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.785225 (E_RNA) where: Base-Base interactions energy: -511.627 where: short stacking energy: -220.887 Base-Backbone interact. energy: -0.395 local terms energy: -226.762843 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -57.955 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -695.507363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.507363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.880917 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -215.808 Base-Backbone interact. energy: 1.795 local terms energy: -217.733804 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -58.446 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -677.453168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.453168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.943397 (E_RNA) where: Base-Base interactions energy: -465.058 where: short stacking energy: -204.278 Base-Backbone interact. energy: -0.017 local terms energy: -212.869122 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -63.102 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -694.622126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.622126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.086629 (E_RNA) where: Base-Base interactions energy: -494.517 where: short stacking energy: -222.840 Base-Backbone interact. energy: -1.130 local terms energy: -199.439651 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -58.068 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -667.002922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.002922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.494297 (E_RNA) where: Base-Base interactions energy: -458.698 where: short stacking energy: -211.008 Base-Backbone interact. energy: -1.130 local terms energy: -207.666218 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -659.058166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.058166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.417886 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -191.374 Base-Backbone interact. energy: 0.526 local terms energy: -215.590448 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -619.596439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.596439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.985431 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -180.099 Base-Backbone interact. energy: 0.493 local terms energy: -188.171695 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -584.460232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530160 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.838 local terms energy: -189.479958 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -580.495175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.495175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081901 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.931 local terms energy: -184.354029 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -715.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.609296 (E_RNA) where: Base-Base interactions energy: -501.846 where: short stacking energy: -223.355 Base-Backbone interact. energy: -0.108 local terms energy: -213.655184 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -57.533 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -712.728838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.728838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.955244 (E_RNA) where: Base-Base interactions energy: -499.998 where: short stacking energy: -223.864 Base-Backbone interact. energy: 2.091 local terms energy: -215.047410 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -689.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.068367 (E_RNA) where: Base-Base interactions energy: -466.484 where: short stacking energy: -215.116 Base-Backbone interact. energy: -0.019 local terms energy: -223.565362 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -63.233 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -662.584691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.584691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.762328 (E_RNA) where: Base-Base interactions energy: -460.495 where: short stacking energy: -208.670 Base-Backbone interact. energy: -0.300 local terms energy: -201.966836 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -58.231 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -683.094946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.094946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.404569 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -199.807 Base-Backbone interact. energy: -0.372 local terms energy: -215.890889 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -59.973 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: 174 Temperature: 1.150000 Total energy: -648.109167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.109167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.944376 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.991 local terms energy: -215.797141 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -60.535 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -616.862556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.221113 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -174.990 Base-Backbone interact. energy: 0.225 local terms energy: -191.708548 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -620.680946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.680946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.849604 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -204.678 Base-Backbone interact. energy: -0.254 local terms energy: -194.298154 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 2.169 (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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -600.118443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.118443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836480 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -180.491 Base-Backbone interact. energy: -1.393 local terms energy: -180.516455 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.214 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: 174 Temperature: 1.350000 Total energy: -576.776609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466662 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -178.994 Base-Backbone interact. energy: -0.432 local terms energy: -165.792428 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.713 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -727.146105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.146105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.248535 (E_RNA) where: Base-Base interactions energy: -497.362 where: short stacking energy: -241.968 Base-Backbone interact. energy: -1.503 local terms energy: -228.383677 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -67.390 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -713.664286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.664286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.093740 (E_RNA) where: Base-Base interactions energy: -496.218 where: short stacking energy: -222.490 Base-Backbone interact. energy: -0.133 local terms energy: -217.742261 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -690.112380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.112380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.320217 (E_RNA) where: Base-Base interactions energy: -474.149 where: short stacking energy: -226.981 Base-Backbone interact. energy: 1.379 local terms energy: -217.549823 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -672.474953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.474953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.734570 (E_RNA) where: Base-Base interactions energy: -469.269 where: short stacking energy: -220.332 Base-Backbone interact. energy: -1.047 local terms energy: -202.419133 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -656.967031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.967031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.338399 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -178.507 Base-Backbone interact. energy: -1.331 local terms energy: -206.617163 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -55.196 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -653.513744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.513744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.005868 (E_RNA) where: Base-Base interactions energy: -451.777 where: short stacking energy: -213.850 Base-Backbone interact. energy: -0.589 local terms energy: -201.639744 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -59.028 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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -620.506683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.506683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.512156 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -191.257 Base-Backbone interact. energy: -0.354 local terms energy: -187.043093 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -631.618716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.618716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.410362 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -192.406 Base-Backbone interact. energy: -1.328 local terms energy: -203.966992 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -612.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788248 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -203.540 Base-Backbone interact. energy: -0.267 local terms energy: -179.617321 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -557.467097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.916253 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -174.231 Base-Backbone interact. energy: 0.347 local terms energy: -169.661229 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -733.664624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.664624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.718725 (E_RNA) where: Base-Base interactions energy: -506.733 where: short stacking energy: -238.176 Base-Backbone interact. energy: -0.064 local terms energy: -226.921757 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -715.869931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.869931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.194405 (E_RNA) where: Base-Base interactions energy: -497.740 where: short stacking energy: -236.308 Base-Backbone interact. energy: 0.017 local terms energy: -218.471325 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -56.725 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -682.712188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.712188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.943006 (E_RNA) where: Base-Base interactions energy: -470.670 where: short stacking energy: -210.151 Base-Backbone interact. energy: -0.583 local terms energy: -211.689700 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -58.852 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -683.092074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.092074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.880226 (E_RNA) where: Base-Base interactions energy: -463.502 where: short stacking energy: -203.108 Base-Backbone interact. energy: -0.386 local terms energy: -219.992297 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -56.085 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -664.975621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.975621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.164286 (E_RNA) where: Base-Base interactions energy: -448.751 where: short stacking energy: -204.979 Base-Backbone interact. energy: 0.318 local terms energy: -216.730719 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -646.773574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.773574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.113839 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -193.471 Base-Backbone interact. energy: 0.491 local terms energy: -208.089877 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -615.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.961223 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -190.118 Base-Backbone interact. energy: -0.088 local terms energy: -203.828707 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -610.998472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.901159 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -174.987 Base-Backbone interact. energy: 0.524 local terms energy: -194.432368 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -587.706782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052938 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.635 local terms energy: -169.555983 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -553.424699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466147 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -173.097 Base-Backbone interact. energy: 2.645 local terms energy: -164.429793 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -711.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.889744 (E_RNA) where: Base-Base interactions energy: -490.626 where: short stacking energy: -223.401 Base-Backbone interact. energy: 0.090 local terms energy: -221.353002 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -66.166 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -715.625637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.625637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.877544 (E_RNA) where: Base-Base interactions energy: -489.455 where: short stacking energy: -231.006 Base-Backbone interact. energy: -0.054 local terms energy: -226.368612 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -61.949 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -694.089084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.089084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.159219 (E_RNA) where: Base-Base interactions energy: -467.407 where: short stacking energy: -223.219 Base-Backbone interact. energy: 0.054 local terms energy: -226.806044 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -668.958872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.958872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.021223 (E_RNA) where: Base-Base interactions energy: -451.608 where: short stacking energy: -215.998 Base-Backbone interact. energy: -0.161 local terms energy: -218.251959 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -654.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.946020 (E_RNA) where: Base-Base interactions energy: -460.901 where: short stacking energy: -201.149 Base-Backbone interact. energy: -0.018 local terms energy: -194.027368 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -52.715 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -640.776205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.776205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.015972 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -180.600 Base-Backbone interact. energy: -0.413 local terms energy: -193.886627 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -635.964740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.964740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489536 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -194.062 Base-Backbone interact. energy: 0.616 local terms energy: -204.441998 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -50.974 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: 177 Temperature: 1.250000 Total energy: -608.528001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652706 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -180.065 Base-Backbone interact. energy: 3.803 local terms energy: -179.408994 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -50.160 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -613.904275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.904275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121461 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -181.011 Base-Backbone interact. energy: -0.144 local terms energy: -197.678672 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -537.875794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.875794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.350909 (E_RNA) where: Base-Base interactions energy: -364.452 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.313 local terms energy: -174.585650 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.075 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -729.472626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.472626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.078622 (E_RNA) where: Base-Base interactions energy: -499.339 where: short stacking energy: -227.748 Base-Backbone interact. energy: -0.582 local terms energy: -230.157859 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -728.811917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.257595 (E_RNA) where: Base-Base interactions energy: -492.173 where: short stacking energy: -232.680 Base-Backbone interact. energy: -0.122 local terms energy: -236.961756 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -65.125 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -687.993571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.993571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.590308 (E_RNA) where: Base-Base interactions energy: -476.468 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.691 local terms energy: -211.431418 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -687.221855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.221855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.614665 (E_RNA) where: Base-Base interactions energy: -464.760 where: short stacking energy: -212.271 Base-Backbone interact. energy: -0.619 local terms energy: -222.235317 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -62.112 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -670.515363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.515363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.757320 (E_RNA) where: Base-Base interactions energy: -458.924 where: short stacking energy: -210.867 Base-Backbone interact. energy: -1.009 local terms energy: -210.824355 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -649.776347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.776347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.194239 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -198.144 Base-Backbone interact. energy: -0.160 local terms energy: -199.099333 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -55.968 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -623.421067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.421067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.041922 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -190.713 Base-Backbone interact. energy: 2.822 local terms energy: -205.676083 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -613.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248120 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -174.320 Base-Backbone interact. energy: -0.997 local terms energy: -199.443471 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -50.846 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: 178 Temperature: 1.300000 Total energy: -608.749103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096550 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -185.660 Base-Backbone interact. energy: -0.515 local terms energy: -192.458366 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -56.358 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: 178 Temperature: 1.350000 Total energy: -566.384847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002447 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -184.085 Base-Backbone interact. energy: -1.371 local terms energy: -172.151282 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 1.618 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -726.365375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.365375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.556353 (E_RNA) where: Base-Base interactions energy: -498.742 where: short stacking energy: -234.786 Base-Backbone interact. energy: -0.158 local terms energy: -227.656775 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -63.314 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -736.727671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.727671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.907967 (E_RNA) where: Base-Base interactions energy: -503.622 where: short stacking energy: -238.805 Base-Backbone interact. energy: -0.014 local terms energy: -233.272022 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -68.845 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -713.159022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.159022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.562905 (E_RNA) where: Base-Base interactions energy: -485.102 where: short stacking energy: -235.195 Base-Backbone interact. energy: -0.084 local terms energy: -228.377118 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -668.818394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.818394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.901104 (E_RNA) where: Base-Base interactions energy: -457.939 where: short stacking energy: -198.839 Base-Backbone interact. energy: -0.111 local terms energy: -210.851446 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -58.697 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -656.347907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.347907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.504331 (E_RNA) where: Base-Base interactions energy: -448.407 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.263 local terms energy: -207.834203 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -57.729 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: 179 Temperature: 1.150000 Total energy: -635.915332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.915332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.201902 (E_RNA) where: Base-Base interactions energy: -463.826 where: short stacking energy: -200.462 Base-Backbone interact. energy: -0.693 local terms energy: -171.683241 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -630.584370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.584370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339351 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -181.768 Base-Backbone interact. energy: -1.399 local terms energy: -191.671150 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.483 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -614.223871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.223871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.705440 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.138 local terms energy: -187.811727 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -57.183 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -559.029093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537581 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.925 local terms energy: -167.720015 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -562.696940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.320001 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -161.847 Base-Backbone interact. energy: -1.299 local terms energy: -170.912459 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -41.072 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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -733.368884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.368884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.409544 (E_RNA) where: Base-Base interactions energy: -493.965 where: short stacking energy: -227.264 Base-Backbone interact. energy: -1.235 local terms energy: -238.209625 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -713.964684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.964684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.806369 (E_RNA) where: Base-Base interactions energy: -482.647 where: short stacking energy: -236.885 Base-Backbone interact. energy: -1.604 local terms energy: -230.555351 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -699.449811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.449811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.068089 (E_RNA) where: Base-Base interactions energy: -478.628 where: short stacking energy: -219.692 Base-Backbone interact. energy: -0.141 local terms energy: -221.298353 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -680.955968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.955968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.489542 (E_RNA) where: Base-Base interactions energy: -470.510 where: short stacking energy: -207.424 Base-Backbone interact. energy: -1.860 local terms energy: -209.119651 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -57.888 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -674.570054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.570054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.416391 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -204.566 Base-Backbone interact. energy: -0.416 local terms energy: -210.725886 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -61.364 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -634.557918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.557918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.061138 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -202.103 Base-Backbone interact. energy: -0.110 local terms energy: -199.701973 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -632.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.760284 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -187.945 Base-Backbone interact. energy: -0.797 local terms energy: -201.982660 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -616.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.775287 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -184.541 Base-Backbone interact. energy: -0.362 local terms energy: -194.046983 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -544.266609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724870 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.635 local terms energy: -165.464170 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 2.458 (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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -599.769984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733604 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -183.562 Base-Backbone interact. energy: -0.910 local terms energy: -177.254131 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.061 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -726.056189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.056189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.243409 (E_RNA) where: Base-Base interactions energy: -504.799 where: short stacking energy: -222.339 Base-Backbone interact. energy: -0.362 local terms energy: -221.082804 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -63.334 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -712.874825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.874825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.053920 (E_RNA) where: Base-Base interactions energy: -483.084 where: short stacking energy: -220.186 Base-Backbone interact. energy: -0.892 local terms energy: -229.078480 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -64.950 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -686.861418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.861418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.408347 (E_RNA) where: Base-Base interactions energy: -471.752 where: short stacking energy: -216.023 Base-Backbone interact. energy: -1.146 local terms energy: -214.509905 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -676.278490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.278490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.352641 (E_RNA) where: Base-Base interactions energy: -471.680 where: short stacking energy: -220.063 Base-Backbone interact. energy: -0.109 local terms energy: -205.562740 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -672.927443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.927443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.136559 (E_RNA) where: Base-Base interactions energy: -480.203 where: short stacking energy: -216.984 Base-Backbone interact. energy: -0.008 local terms energy: -192.925310 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -56.825 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -628.736218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.736218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.980250 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -196.764 Base-Backbone interact. energy: -0.054 local terms energy: -189.072692 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -632.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274427 (E_RNA) where: Base-Base interactions energy: -450.079 where: short stacking energy: -201.640 Base-Backbone interact. energy: -0.908 local terms energy: -182.287619 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -57.204 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -632.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.908148 (E_RNA) where: Base-Base interactions energy: -451.105 where: short stacking energy: -210.741 Base-Backbone interact. energy: 1.823 local terms energy: -183.626122 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -562.207644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.959136 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -172.605 Base-Backbone interact. energy: 1.214 local terms energy: -171.889046 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -53.550 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -600.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472476 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -168.882 Base-Backbone interact. energy: 1.270 local terms energy: -196.859528 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -714.209727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.363792 (E_RNA) where: Base-Base interactions energy: -477.160 where: short stacking energy: -220.647 Base-Backbone interact. energy: -0.153 local terms energy: -238.049999 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -722.619688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.619688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.192836 (E_RNA) where: Base-Base interactions energy: -507.843 where: short stacking energy: -222.711 Base-Backbone interact. energy: -1.377 local terms energy: -213.972472 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -692.945649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.945649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.258904 (E_RNA) where: Base-Base interactions energy: -473.421 where: short stacking energy: -216.015 Base-Backbone interact. energy: 0.446 local terms energy: -220.283859 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -61.300 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: 182 Temperature: 1.050000 Total energy: -689.074770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.074770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.845080 (E_RNA) where: Base-Base interactions energy: -471.446 where: short stacking energy: -206.401 Base-Backbone interact. energy: -0.265 local terms energy: -218.133734 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -64.349 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -670.995637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.995637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.270438 (E_RNA) where: Base-Base interactions energy: -465.562 where: short stacking energy: -198.457 Base-Backbone interact. energy: -0.078 local terms energy: -205.629743 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -647.692798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.692798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.108406 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -205.753 Base-Backbone interact. energy: -0.571 local terms energy: -200.053938 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -54.716 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -648.312869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.312869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.598949 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -198.449 Base-Backbone interact. energy: -0.573 local terms energy: -199.229700 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -620.248515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.248515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.169078 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -190.585 Base-Backbone interact. energy: -0.129 local terms energy: -189.634249 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -46.501 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -589.622803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543074 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.218 local terms energy: -191.018406 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.336 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -556.331771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542388 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -163.711 Base-Backbone interact. energy: -1.721 local terms energy: -172.502041 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -729.590920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.590920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.127710 (E_RNA) where: Base-Base interactions energy: -506.232 where: short stacking energy: -237.301 Base-Backbone interact. energy: 0.833 local terms energy: -224.728727 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -62.267 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -701.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.206988 (E_RNA) where: Base-Base interactions energy: -481.408 where: short stacking energy: -216.011 Base-Backbone interact. energy: 0.158 local terms energy: -220.957112 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -698.771310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.771310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.213885 (E_RNA) where: Base-Base interactions energy: -480.420 where: short stacking energy: -227.258 Base-Backbone interact. energy: -0.359 local terms energy: -218.435370 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -62.933 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -694.462466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.785547 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -226.288 Base-Backbone interact. energy: -0.341 local terms energy: -211.768991 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -686.645305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.645305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.139824 (E_RNA) where: Base-Base interactions energy: -473.623 where: short stacking energy: -221.212 Base-Backbone interact. energy: -0.862 local terms energy: -212.654649 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -686.517309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.517309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.785106 (E_RNA) where: Base-Base interactions energy: -460.694 where: short stacking energy: -213.842 Base-Backbone interact. energy: -0.266 local terms energy: -225.825660 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -630.426707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.426707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.101265 (E_RNA) where: Base-Base interactions energy: -450.119 where: short stacking energy: -202.636 Base-Backbone interact. energy: -0.270 local terms energy: -180.712804 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -613.790612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.790612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.772789 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -188.465 Base-Backbone interact. energy: 2.390 local terms energy: -194.233981 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -580.702403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739236 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -193.317 Base-Backbone interact. energy: -0.061 local terms energy: -182.765654 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -47.563 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -531.000628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.000628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949842 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -159.008 Base-Backbone interact. energy: 5.819 local terms energy: -166.782802 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -718.639032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.639032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.056647 (E_RNA) where: Base-Base interactions energy: -496.490 where: short stacking energy: -230.201 Base-Backbone interact. energy: -0.256 local terms energy: -222.310700 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -64.034 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -715.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.141435 (E_RNA) where: Base-Base interactions energy: -481.182 where: short stacking energy: -226.745 Base-Backbone interact. energy: -1.146 local terms energy: -233.813794 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -64.023 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -705.528797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.528797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.647966 (E_RNA) where: Base-Base interactions energy: -478.467 where: short stacking energy: -218.822 Base-Backbone interact. energy: 0.679 local terms energy: -227.859174 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -666.914948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.914948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.389382 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -210.418 Base-Backbone interact. energy: -0.248 local terms energy: -222.419941 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -645.107104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.107104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.972623 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -211.212 Base-Backbone interact. energy: -2.326 local terms energy: -207.268911 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -649.302756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.302756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.312471 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -194.902 Base-Backbone interact. energy: -0.365 local terms energy: -202.627608 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -58.282 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -619.057212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.057212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831011 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -191.726 Base-Backbone interact. energy: -0.619 local terms energy: -180.509772 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -615.825156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.825156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.772436 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -188.973 Base-Backbone interact. energy: -0.718 local terms energy: -186.346046 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -591.844781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449935 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.036 local terms energy: -180.986531 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -516.186995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.186995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.475250 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.628 local terms energy: -165.730294 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -716.324794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.464618 (E_RNA) where: Base-Base interactions energy: -496.653 where: short stacking energy: -229.464 Base-Backbone interact. energy: -0.467 local terms energy: -219.344729 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -719.617712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.617712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.129200 (E_RNA) where: Base-Base interactions energy: -489.191 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.277 local terms energy: -230.661334 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -688.320895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.320895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.938034 (E_RNA) where: Base-Base interactions energy: -458.749 where: short stacking energy: -206.819 Base-Backbone interact. energy: -0.006 local terms energy: -230.183692 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -60.650 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -684.148679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.148679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.502204 (E_RNA) where: Base-Base interactions energy: -469.641 where: short stacking energy: -228.597 Base-Backbone interact. energy: -0.264 local terms energy: -214.596301 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -62.567 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -680.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.681146 (E_RNA) where: Base-Base interactions energy: -471.542 where: short stacking energy: -215.389 Base-Backbone interact. energy: -1.469 local terms energy: -207.670475 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -60.178 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -663.258923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.258923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.663774 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -217.453 Base-Backbone interact. energy: -1.123 local terms energy: -214.618275 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -612.246063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.246063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.646320 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -189.687 Base-Backbone interact. energy: -0.104 local terms energy: -199.965309 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.861 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -644.609024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.609024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.215280 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -199.715 Base-Backbone interact. energy: 0.188 local terms energy: -208.778488 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -55.747 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -599.561152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951495 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.055 local terms energy: -181.775848 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -523.790298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.790298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255963 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -167.471 Base-Backbone interact. energy: 1.773 local terms energy: -157.700897 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -730.369138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.369138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.619840 (E_RNA) where: Base-Base interactions energy: -504.419 where: short stacking energy: -233.275 Base-Backbone interact. energy: 0.627 local terms energy: -226.828239 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -63.583 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -707.285625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.285625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.059357 (E_RNA) where: Base-Base interactions energy: -482.365 where: short stacking energy: -216.030 Base-Backbone interact. energy: 0.423 local terms energy: -226.117718 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -59.927 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -683.076114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.076114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.530712 (E_RNA) where: Base-Base interactions energy: -470.491 where: short stacking energy: -218.153 Base-Backbone interact. energy: 0.693 local terms energy: -213.733002 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -57.777 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -686.656657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.656657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.817994 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -225.826 Base-Backbone interact. energy: -0.541 local terms energy: -207.285968 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -658.856815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.856815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.588645 (E_RNA) where: Base-Base interactions energy: -466.955 where: short stacking energy: -215.703 Base-Backbone interact. energy: -0.014 local terms energy: -192.619544 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -671.922925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.922925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.163839 (E_RNA) where: Base-Base interactions energy: -466.219 where: short stacking energy: -211.582 Base-Backbone interact. energy: 1.798 local terms energy: -207.743052 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -619.646957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.646957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.946975 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.064 local terms energy: -198.328829 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -48.982 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -618.367851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.367851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.809172 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -188.200 Base-Backbone interact. energy: -0.523 local terms energy: -186.527289 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.507 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -582.852117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610838 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -185.989 Base-Backbone interact. energy: -0.320 local terms energy: -172.728343 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -504.211645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.211645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.892057 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -162.367 Base-Backbone interact. energy: 1.034 local terms energy: -167.785254 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 6.680 (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: 187 Temperature: 0.900000 Total energy: -724.245378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.245378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.399363 (E_RNA) where: Base-Base interactions energy: -489.574 where: short stacking energy: -225.781 Base-Backbone interact. energy: -0.622 local terms energy: -234.202872 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -65.259 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -718.068016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.068016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.638168 (E_RNA) where: Base-Base interactions energy: -491.892 where: short stacking energy: -234.857 Base-Backbone interact. energy: -0.027 local terms energy: -226.718791 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -696.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.445902 (E_RNA) where: Base-Base interactions energy: -475.563 where: short stacking energy: -211.060 Base-Backbone interact. energy: -0.119 local terms energy: -221.763623 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -697.045089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.045089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.877002 (E_RNA) where: Base-Base interactions energy: -478.856 where: short stacking energy: -233.193 Base-Backbone interact. energy: -0.459 local terms energy: -218.562037 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -678.939239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.011586 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -218.584 Base-Backbone interact. energy: -0.830 local terms energy: -214.711876 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -66.389 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -644.559689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.559689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.975537 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -191.697 Base-Backbone interact. energy: -0.381 local terms energy: -210.160958 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -57.752 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -626.538894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.257178 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -203.411 Base-Backbone interact. energy: 0.144 local terms energy: -173.943443 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -52.685 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -599.023648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996889 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.456 local terms energy: -195.175905 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.651 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -609.004120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.010712 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -201.413 Base-Backbone interact. energy: -0.985 local terms energy: -179.979717 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -58.810 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -505.847595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084488 (E_RNA) where: Base-Base interactions energy: -350.333 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.310 local terms energy: -160.441657 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 5.237 (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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -720.090880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.090880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.579424 (E_RNA) where: Base-Base interactions energy: -493.566 where: short stacking energy: -221.640 Base-Backbone interact. energy: 1.236 local terms energy: -228.249312 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -694.213911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.213911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497227 (E_RNA) where: Base-Base interactions energy: -483.601 where: short stacking energy: -229.055 Base-Backbone interact. energy: -2.029 local terms energy: -208.867164 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -698.608725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.608725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.237596 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -224.358 Base-Backbone interact. energy: 0.059 local terms energy: -215.147791 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -686.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.024403 (E_RNA) where: Base-Base interactions energy: -474.758 where: short stacking energy: -228.234 Base-Backbone interact. energy: -0.034 local terms energy: -212.232108 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -672.658362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.658362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.548676 (E_RNA) where: Base-Base interactions energy: -462.019 where: short stacking energy: -200.523 Base-Backbone interact. energy: 0.010 local terms energy: -211.540068 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -62.292 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -662.916499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.916499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.715879 (E_RNA) where: Base-Base interactions energy: -458.098 where: short stacking energy: -209.695 Base-Backbone interact. energy: -0.128 local terms energy: -205.490166 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -59.339 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -615.974172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.974172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.295571 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -183.284 Base-Backbone interact. energy: -1.074 local terms energy: -195.320587 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -53.460 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -588.631614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.558114 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.679 local terms energy: -172.592154 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -46.820 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -529.762541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.762541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517717 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -169.322 Base-Backbone interact. energy: 0.880 local terms energy: -158.258597 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -37.955 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -577.101206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425178 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.011 local terms energy: -182.146013 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.239 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -713.835597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.835597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.348770 (E_RNA) where: Base-Base interactions energy: -483.531 where: short stacking energy: -230.090 Base-Backbone interact. energy: -0.249 local terms energy: -230.569103 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -705.820991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.820991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.226370 (E_RNA) where: Base-Base interactions energy: -482.562 where: short stacking energy: -232.054 Base-Backbone interact. energy: -0.292 local terms energy: -223.372365 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -691.012812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.012812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.430284 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -213.936 Base-Backbone interact. energy: -1.504 local terms energy: -220.332119 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -62.899 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -697.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.841405 (E_RNA) where: Base-Base interactions energy: -477.617 where: short stacking energy: -221.440 Base-Backbone interact. energy: -0.275 local terms energy: -219.949010 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -666.335955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.335955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.800809 (E_RNA) where: Base-Base interactions energy: -454.466 where: short stacking energy: -203.470 Base-Backbone interact. energy: 1.184 local terms energy: -213.518709 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -58.636 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -648.110044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.110044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.338104 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -199.443 Base-Backbone interact. energy: -1.138 local terms energy: -211.649788 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -63.723 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -630.832471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.832471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.378828 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -191.390 Base-Backbone interact. energy: -0.184 local terms energy: -205.114929 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -603.654529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347612 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -186.317 Base-Backbone interact. energy: -0.136 local terms energy: -181.200246 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -52.339 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -528.482521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.482521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.798241 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.106 local terms energy: -167.566047 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -42.649 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: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -566.954946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320594 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -180.844 Base-Backbone interact. energy: -0.199 local terms energy: -170.268723 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -727.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.303630 (E_RNA) where: Base-Base interactions energy: -501.403 where: short stacking energy: -237.085 Base-Backbone interact. energy: -0.241 local terms energy: -226.659041 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -62.462 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -696.433042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.433042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.453486 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -214.784 Base-Backbone interact. energy: -1.175 local terms energy: -215.350943 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -692.786153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.786153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.706097 (E_RNA) where: Base-Base interactions energy: -470.109 where: short stacking energy: -210.297 Base-Backbone interact. energy: -0.289 local terms energy: -223.307977 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -65.546 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -676.665578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.665578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.913113 (E_RNA) where: Base-Base interactions energy: -468.051 where: short stacking energy: -218.861 Base-Backbone interact. energy: -0.618 local terms energy: -208.244706 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -59.876 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -666.469478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.469478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.787774 (E_RNA) where: Base-Base interactions energy: -448.399 where: short stacking energy: -197.952 Base-Backbone interact. energy: -0.971 local terms energy: -217.418028 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -637.650468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.650468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.487859 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -197.320 Base-Backbone interact. energy: -0.022 local terms energy: -202.077953 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -53.757 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -632.926953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.926953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.126988 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -194.828 Base-Backbone interact. energy: -0.096 local terms energy: -191.504250 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -626.900172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.900172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.150599 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -187.633 Base-Backbone interact. energy: -0.461 local terms energy: -185.579612 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -608.799360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.799360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232258 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -192.021 Base-Backbone interact. energy: -0.587 local terms energy: -184.266012 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -54.871 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -512.555227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.555227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510931 (E_RNA) where: Base-Base interactions energy: -349.683 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.728 local terms energy: -169.099050 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 6.956 (S_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: 191 Temperature: 0.900000 Total energy: -730.416113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.416113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.725641 (E_RNA) where: Base-Base interactions energy: -498.223 where: short stacking energy: -232.935 Base-Backbone interact. energy: -0.219 local terms energy: -232.283346 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -65.919 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -716.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.021171 (E_RNA) where: Base-Base interactions energy: -485.556 where: short stacking energy: -235.282 Base-Backbone interact. energy: -0.007 local terms energy: -231.458129 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -678.254518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.254518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.492192 (E_RNA) where: Base-Base interactions energy: -467.272 where: short stacking energy: -217.251 Base-Backbone interact. energy: -0.292 local terms energy: -210.928010 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -675.523123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.523123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.739474 (E_RNA) where: Base-Base interactions energy: -466.210 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.861 local terms energy: -208.669423 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -54.661 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -683.575505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.859922 (E_RNA) where: Base-Base interactions energy: -481.590 where: short stacking energy: -204.132 Base-Backbone interact. energy: -0.656 local terms energy: -201.613253 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -63.454 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -630.480723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.480723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.147613 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -197.101 Base-Backbone interact. energy: -0.382 local terms energy: -192.230714 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -620.117250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.117250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.789520 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.096 local terms energy: -190.732980 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -608.406523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.406523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.837423 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.673 local terms energy: -186.329748 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -53.375 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -602.614586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578683 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.451 local terms energy: -197.755708 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 2.964 (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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -508.604567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.604567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371414 (E_RNA) where: Base-Base interactions energy: -352.077 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.057 local terms energy: -162.236671 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -724.944187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.944187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.172896 (E_RNA) where: Base-Base interactions energy: -499.057 where: short stacking energy: -226.651 Base-Backbone interact. energy: -0.772 local terms energy: -225.343576 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -709.488588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.488588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.697688 (E_RNA) where: Base-Base interactions energy: -482.622 where: short stacking energy: -224.306 Base-Backbone interact. energy: -0.770 local terms energy: -226.305053 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -62.745 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: 192 Temperature: 1.000000 Total energy: -685.127771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.127771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.486787 (E_RNA) where: Base-Base interactions energy: -481.595 where: short stacking energy: -214.917 Base-Backbone interact. energy: -0.287 local terms energy: -203.604721 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -63.070 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -667.812124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.812124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.232925 (E_RNA) where: Base-Base interactions energy: -454.803 where: short stacking energy: -206.759 Base-Backbone interact. energy: -0.481 local terms energy: -212.948148 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -60.694 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -670.616167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.616167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.687709 (E_RNA) where: Base-Base interactions energy: -461.899 where: short stacking energy: -204.247 Base-Backbone interact. energy: -0.709 local terms energy: -208.078888 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -57.863 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -626.819157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.819157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.381007 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -187.130 Base-Backbone interact. energy: -0.439 local terms energy: -199.735930 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -56.056 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -643.143310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.143310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.724932 (E_RNA) where: Base-Base interactions energy: -446.057 where: short stacking energy: -203.549 Base-Backbone interact. energy: 1.599 local terms energy: -199.266914 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -64.718 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: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -601.290148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444506 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -185.394 Base-Backbone interact. energy: 0.543 local terms energy: -181.910516 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -53.800 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -549.329349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407449 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.419 local terms energy: -167.056750 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -596.632780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822747 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -190.223 Base-Backbone interact. energy: -0.371 local terms energy: -177.198375 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -50.977 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -730.820356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.820356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.021223 (E_RNA) where: Base-Base interactions energy: -496.593 where: short stacking energy: -237.210 Base-Backbone interact. energy: 0.917 local terms energy: -235.345132 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -64.698 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -713.472672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.472672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.763707 (E_RNA) where: Base-Base interactions energy: -488.572 where: short stacking energy: -219.756 Base-Backbone interact. energy: -0.875 local terms energy: -224.316320 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -691.626797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.626797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.883959 (E_RNA) where: Base-Base interactions energy: -480.224 where: short stacking energy: -217.258 Base-Backbone interact. energy: -0.247 local terms energy: -211.412948 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -671.444322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.444322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.524196 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -202.635 Base-Backbone interact. energy: -1.615 local terms energy: -214.361000 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -61.421 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -670.010558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.754399 (E_RNA) where: Base-Base interactions energy: -460.400 where: short stacking energy: -214.345 Base-Backbone interact. energy: 0.014 local terms energy: -210.368277 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -58.106 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -638.586776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.586776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.024640 (E_RNA) where: Base-Base interactions energy: -449.027 where: short stacking energy: -204.381 Base-Backbone interact. energy: 0.055 local terms energy: -190.053519 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -54.366 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -629.223114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.223114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.686331 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -195.780 Base-Backbone interact. energy: -0.548 local terms energy: -204.223837 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -546.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853664 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -173.656 Base-Backbone interact. energy: 2.989 local terms energy: -160.460213 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -41.929 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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -608.401168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817483 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -186.870 Base-Backbone interact. energy: -0.326 local terms energy: -196.753222 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -57.883 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -581.323556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209351 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -183.921 Base-Backbone interact. energy: -1.801 local terms energy: -168.560407 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.775 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -732.626255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.626255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.887501 (E_RNA) where: Base-Base interactions energy: -498.311 where: short stacking energy: -240.680 Base-Backbone interact. energy: -0.304 local terms energy: -234.272507 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -702.309836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.309836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.440713 (E_RNA) where: Base-Base interactions energy: -473.114 where: short stacking energy: -224.972 Base-Backbone interact. energy: -0.450 local terms energy: -228.876504 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -682.705344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.705344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.246911 (E_RNA) where: Base-Base interactions energy: -477.668 where: short stacking energy: -223.530 Base-Backbone interact. energy: -0.154 local terms energy: -205.424986 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -57.396 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: 194 Temperature: 1.050000 Total energy: -652.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.059764 (E_RNA) where: Base-Base interactions energy: -454.903 where: short stacking energy: -205.376 Base-Backbone interact. energy: -0.753 local terms energy: -197.404294 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -52.897 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -680.643526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.164950 (E_RNA) where: Base-Base interactions energy: -471.236 where: short stacking energy: -220.974 Base-Backbone interact. energy: -1.003 local terms energy: -208.926207 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -66.294 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -641.655736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.655736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.960383 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -188.451 Base-Backbone interact. energy: -0.735 local terms energy: -198.916583 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -646.541672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.541672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.619031 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -192.267 Base-Backbone interact. energy: -0.136 local terms energy: -210.456863 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -546.216275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825349 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -170.769 Base-Backbone interact. energy: -1.736 local terms energy: -171.935004 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 4.609 (S_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: 194 Temperature: 1.300000 Total energy: -590.847302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539285 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -187.577 Base-Backbone interact. energy: -0.003 local terms energy: -173.809585 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -581.310987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825009 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -171.455 Base-Backbone interact. energy: 2.114 local terms energy: -173.755178 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -726.597980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.597980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.785964 (E_RNA) where: Base-Base interactions energy: -500.916 where: short stacking energy: -225.834 Base-Backbone interact. energy: -0.784 local terms energy: -225.085419 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -63.832 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -707.551666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.551666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.844707 (E_RNA) where: Base-Base interactions energy: -496.988 where: short stacking energy: -221.389 Base-Backbone interact. energy: -1.100 local terms energy: -209.756004 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -688.905927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.905927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.270988 (E_RNA) where: Base-Base interactions energy: -462.845 where: short stacking energy: -212.076 Base-Backbone interact. energy: -1.004 local terms energy: -225.421856 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -694.363732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.327301 (E_RNA) where: Base-Base interactions energy: -475.227 where: short stacking energy: -237.376 Base-Backbone interact. energy: 0.449 local terms energy: -220.549932 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -59.894 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -655.719122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.719122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.888568 (E_RNA) where: Base-Base interactions energy: -451.520 where: short stacking energy: -201.492 Base-Backbone interact. energy: -1.269 local terms energy: -203.099587 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -53.329 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -628.241090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.241090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.544466 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -189.820 Base-Backbone interact. energy: -0.189 local terms energy: -204.510603 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -58.352 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -644.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.396104 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -203.982 Base-Backbone interact. energy: 0.325 local terms energy: -202.276422 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -61.284 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -607.780880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345225 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -190.402 Base-Backbone interact. energy: 5.312 local terms energy: -181.735301 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -595.558788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165528 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -174.395 Base-Backbone interact. energy: 2.666 local terms energy: -190.912481 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -55.043 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -584.850808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547821 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.331 local terms energy: -176.311508 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -730.313116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.313116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.994662 (E_RNA) where: Base-Base interactions energy: -500.838 where: short stacking energy: -236.074 Base-Backbone interact. energy: -0.933 local terms energy: -229.223823 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -65.091 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -701.661741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.661741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.026552 (E_RNA) where: Base-Base interactions energy: -484.309 where: short stacking energy: -215.363 Base-Backbone interact. energy: -0.517 local terms energy: -217.200093 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -61.219 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -698.956643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.956643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.319432 (E_RNA) where: Base-Base interactions energy: -480.035 where: short stacking energy: -224.883 Base-Backbone interact. energy: -0.657 local terms energy: -218.627648 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -59.159 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -691.992213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.992213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.366342 (E_RNA) where: Base-Base interactions energy: -480.094 where: short stacking energy: -229.327 Base-Backbone interact. energy: 3.212 local terms energy: -215.484460 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -664.680687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.680687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.951921 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -198.381 Base-Backbone interact. energy: -0.690 local terms energy: -221.763635 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -60.322 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -646.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050986 (E_RNA) where: Base-Base interactions energy: -452.796 where: short stacking energy: -197.449 Base-Backbone interact. energy: -1.629 local terms energy: -192.625953 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -616.130884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.130884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.890438 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -193.079 Base-Backbone interact. energy: -0.137 local terms energy: -190.457331 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -619.670661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.967493 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -199.191 Base-Backbone interact. energy: -0.132 local terms energy: -191.870769 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -530.096048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686103 (E_RNA) where: Base-Base interactions energy: -368.206 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.213 local terms energy: -165.267268 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 3.590 (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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -592.149259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283426 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -186.983 Base-Backbone interact. energy: -1.352 local terms energy: -181.761849 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -48.095 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -718.966178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.966178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.507715 (E_RNA) where: Base-Base interactions energy: -497.663 where: short stacking energy: -225.066 Base-Backbone interact. energy: -1.307 local terms energy: -220.537828 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -64.157 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -712.836134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.836134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.482643 (E_RNA) where: Base-Base interactions energy: -482.299 where: short stacking energy: -234.485 Base-Backbone interact. energy: -0.024 local terms energy: -231.159650 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -62.699 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: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -697.005918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.005918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.350002 (E_RNA) where: Base-Base interactions energy: -471.605 where: short stacking energy: -228.311 Base-Backbone interact. energy: -0.401 local terms energy: -226.344201 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -671.797354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.797354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331008 (E_RNA) where: Base-Base interactions energy: -452.140 where: short stacking energy: -202.447 Base-Backbone interact. energy: -0.576 local terms energy: -219.615477 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -664.032202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.499118 (E_RNA) where: Base-Base interactions energy: -460.093 where: short stacking energy: -218.036 Base-Backbone interact. energy: -0.092 local terms energy: -204.314876 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -658.972572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.972572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.806553 (E_RNA) where: Base-Base interactions energy: -454.231 where: short stacking energy: -212.434 Base-Backbone interact. energy: -0.497 local terms energy: -205.078406 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -59.679 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -642.948495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.948495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.453161 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -193.536 Base-Backbone interact. energy: 0.609 local terms energy: -194.325259 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -564.677592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856140 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.869 local terms energy: -163.460758 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -578.845713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.845713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058798 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -189.119 Base-Backbone interact. energy: 0.192 local terms energy: -162.876218 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -52.423 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -600.629430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653841 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -194.758 Base-Backbone interact. energy: -1.219 local terms energy: -192.509855 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -56.021 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -727.251293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.251293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.560790 (E_RNA) where: Base-Base interactions energy: -503.605 where: short stacking energy: -232.695 Base-Backbone interact. energy: -0.192 local terms energy: -223.764558 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -61.973 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -719.138778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.138778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.311851 (E_RNA) where: Base-Base interactions energy: -498.448 where: short stacking energy: -219.675 Base-Backbone interact. energy: -0.903 local terms energy: -219.960781 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -701.225935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.225935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.671156 (E_RNA) where: Base-Base interactions energy: -482.258 where: short stacking energy: -222.357 Base-Backbone interact. energy: -0.472 local terms energy: -218.941238 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -66.259 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -687.371026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.371026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.156333 (E_RNA) where: Base-Base interactions energy: -471.356 where: short stacking energy: -213.982 Base-Backbone interact. energy: -1.644 local terms energy: -215.155810 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -652.998666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.998666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.625692 (E_RNA) where: Base-Base interactions energy: -468.035 where: short stacking energy: -217.293 Base-Backbone interact. energy: -0.861 local terms energy: -184.729297 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -645.691384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.766686 (E_RNA) where: Base-Base interactions energy: -453.849 where: short stacking energy: -219.620 Base-Backbone interact. energy: -0.368 local terms energy: -192.549504 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -632.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.598444 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -205.383 Base-Backbone interact. energy: -0.980 local terms energy: -199.781448 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -571.556858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.211950 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.488 local terms energy: -179.857636 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -45.178 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: 198 Temperature: 1.300000 Total energy: -588.160518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934216 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -188.005 Base-Backbone interact. energy: -0.111 local terms energy: -186.673485 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -56.184 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -584.613093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382538 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -179.897 Base-Backbone interact. energy: -0.411 local terms energy: -173.458806 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.543 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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -718.598320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.598320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.745041 (E_RNA) where: Base-Base interactions energy: -495.660 where: short stacking energy: -232.435 Base-Backbone interact. energy: -0.106 local terms energy: -222.978728 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -716.811300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.811300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.932057 (E_RNA) where: Base-Base interactions energy: -503.623 where: short stacking energy: -220.921 Base-Backbone interact. energy: -0.428 local terms energy: -212.881733 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -58.624 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -703.679125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.052491 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -222.913 Base-Backbone interact. energy: -1.042 local terms energy: -219.398291 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -684.077983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.077983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.643420 (E_RNA) where: Base-Base interactions energy: -481.098 where: short stacking energy: -217.593 Base-Backbone interact. energy: -0.275 local terms energy: -203.270379 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -667.355359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.355359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.503091 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.169 local terms energy: -213.551453 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -644.248855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.248855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.666244 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.360 local terms energy: -203.221282 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -53.930 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -643.625671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.625671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.890413 (E_RNA) where: Base-Base interactions energy: -456.207 where: short stacking energy: -205.927 Base-Backbone interact. energy: -0.492 local terms energy: -187.191488 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -62.411 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: 199 Temperature: 1.250000 Total energy: -572.491289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511230 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.299 local terms energy: -184.620847 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -40.322 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -597.949638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721031 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -180.112 Base-Backbone interact. energy: 0.645 local terms energy: -186.412580 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -56.689 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -590.441398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585823 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -186.168 Base-Backbone interact. energy: -0.142 local terms energy: -185.745855 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -734.087631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.087631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.516953 (E_RNA) where: Base-Base interactions energy: -514.588 where: short stacking energy: -227.487 Base-Backbone interact. energy: -0.600 local terms energy: -219.329122 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -694.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.432167 (E_RNA) where: Base-Base interactions energy: -473.164 where: short stacking energy: -206.485 Base-Backbone interact. energy: -0.481 local terms energy: -220.787680 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -702.998178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.998178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.236140 (E_RNA) where: Base-Base interactions energy: -472.617 where: short stacking energy: -226.814 Base-Backbone interact. energy: -0.039 local terms energy: -230.580468 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -66.834 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -669.519324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.933416 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -207.953 Base-Backbone interact. energy: -0.060 local terms energy: -212.022149 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -676.699122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.699122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504568 (E_RNA) where: Base-Base interactions energy: -460.794 where: short stacking energy: -209.603 Base-Backbone interact. energy: -1.443 local terms energy: -215.268222 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -58.817 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -638.208657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.208657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.668371 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -191.416 Base-Backbone interact. energy: -0.176 local terms energy: -207.392158 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -54.392 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -575.383860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873074 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.292 local terms energy: -175.749775 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -629.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.906864 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -201.920 Base-Backbone interact. energy: -0.084 local terms energy: -198.574235 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -57.752 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -602.174109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418576 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -175.764 Base-Backbone interact. energy: -0.143 local terms energy: -192.721084 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -589.248544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889996 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -177.756 Base-Backbone interact. energy: -0.274 local terms energy: -183.652667 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -732.657248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.657248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.002628 (E_RNA) where: Base-Base interactions energy: -502.170 where: short stacking energy: -225.557 Base-Backbone interact. energy: -0.067 local terms energy: -230.765708 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -711.695009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.695009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.813556 (E_RNA) where: Base-Base interactions energy: -490.574 where: short stacking energy: -215.940 Base-Backbone interact. energy: -0.084 local terms energy: -221.155640 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -61.568 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -702.808822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.808822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.340661 (E_RNA) where: Base-Base interactions energy: -483.430 where: short stacking energy: -219.242 Base-Backbone interact. energy: -0.300 local terms energy: -219.611160 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -684.861334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.861334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.686803 (E_RNA) where: Base-Base interactions energy: -481.418 where: short stacking energy: -223.378 Base-Backbone interact. energy: -0.617 local terms energy: -203.650844 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -61.758 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -652.196285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.196285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.849866 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -192.277 Base-Backbone interact. energy: -0.712 local terms energy: -206.261729 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -54.701 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -670.410827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.410827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.733341 (E_RNA) where: Base-Base interactions energy: -464.259 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.162 local terms energy: -206.311966 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -581.489782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867344 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.141 local terms energy: -185.153628 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -628.466814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.466814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.062077 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -184.329 Base-Backbone interact. energy: -0.649 local terms energy: -191.386073 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -578.282569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519723 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.661 local terms energy: -167.819997 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -44.155 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -566.232032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049135 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -180.996 Base-Backbone interact. energy: 0.002 local terms energy: -169.694075 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -48.363 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -742.682344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.682344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.736882 (E_RNA) where: Base-Base interactions energy: -515.213 where: short stacking energy: -230.722 Base-Backbone interact. energy: -0.486 local terms energy: -227.038294 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -62.167 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -715.209612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.209612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.563880 (E_RNA) where: Base-Base interactions energy: -486.859 where: short stacking energy: -224.705 Base-Backbone interact. energy: -0.632 local terms energy: -228.072112 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -66.518 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: 202 Temperature: 1.000000 Total energy: -693.884500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.884500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.656552 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -205.740 Base-Backbone interact. energy: -0.466 local terms energy: -225.339014 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -61.033 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: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -668.076766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.076766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.974207 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -200.244 Base-Backbone interact. energy: -0.962 local terms energy: -212.964068 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -57.491 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -664.703198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.703198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.398290 (E_RNA) where: Base-Base interactions energy: -471.307 where: short stacking energy: -209.240 Base-Backbone interact. energy: -0.037 local terms energy: -194.054233 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -655.746379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.746379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.107320 (E_RNA) where: Base-Base interactions energy: -456.288 where: short stacking energy: -209.016 Base-Backbone interact. energy: -0.642 local terms energy: -199.177248 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -57.897 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: 202 Temperature: 1.200000 Total energy: -617.432484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.432484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.511966 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -191.648 Base-Backbone interact. energy: -0.540 local terms energy: -173.130533 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -625.230453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.230453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.633324 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -195.170 Base-Backbone interact. energy: -0.372 local terms energy: -218.961405 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -589.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249987 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -180.487 Base-Backbone interact. energy: 1.261 local terms energy: -190.644723 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -46.837 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -554.988795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357582 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.559 local terms energy: -154.841502 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.480 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -750.569420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.569420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.725063 (E_RNA) where: Base-Base interactions energy: -517.642 where: short stacking energy: -226.211 Base-Backbone interact. energy: -0.454 local terms energy: -232.628565 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -59.826 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -727.002311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.002311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.826644 (E_RNA) where: Base-Base interactions energy: -506.047 where: short stacking energy: -238.400 Base-Backbone interact. energy: -0.979 local terms energy: -220.799986 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -692.203412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.203412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.615646 (E_RNA) where: Base-Base interactions energy: -468.338 where: short stacking energy: -222.105 Base-Backbone interact. energy: -0.955 local terms energy: -223.322181 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -63.425 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -665.272326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.272326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.744122 (E_RNA) where: Base-Base interactions energy: -456.233 where: short stacking energy: -203.325 Base-Backbone interact. energy: -0.544 local terms energy: -208.967706 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -47.694 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -668.844888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.844888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.342387 (E_RNA) where: Base-Base interactions energy: -468.900 where: short stacking energy: -211.755 Base-Backbone interact. energy: -0.435 local terms energy: -200.007160 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -647.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.852527 (E_RNA) where: Base-Base interactions energy: -456.666 where: short stacking energy: -209.647 Base-Backbone interact. energy: -0.096 local terms energy: -191.090225 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -60.226 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -593.518473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652417 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.354 local terms energy: -183.153678 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -632.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.314944 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -194.512 Base-Backbone interact. energy: -0.820 local terms energy: -195.554225 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -49.497 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -602.112991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563793 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -185.008 Base-Backbone interact. energy: -0.490 local terms energy: -180.701027 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.615 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: 203 Temperature: 1.350000 Total energy: -554.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983805 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -161.167 Base-Backbone interact. energy: -1.817 local terms energy: -167.788885 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -721.939455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.939455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.224128 (E_RNA) where: Base-Base interactions energy: -499.802 where: short stacking energy: -210.815 Base-Backbone interact. energy: -0.370 local terms energy: -222.052576 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -57.578 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -719.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.147607 (E_RNA) where: Base-Base interactions energy: -491.538 where: short stacking energy: -214.508 Base-Backbone interact. energy: -0.565 local terms energy: -228.044185 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -64.719 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -692.594705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.594705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.149032 (E_RNA) where: Base-Base interactions energy: -471.682 where: short stacking energy: -214.903 Base-Backbone interact. energy: -0.919 local terms energy: -220.548150 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -677.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.278198 (E_RNA) where: Base-Base interactions energy: -468.240 where: short stacking energy: -213.689 Base-Backbone interact. energy: 1.749 local terms energy: -211.787636 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -656.373694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.373694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.555428 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -208.127 Base-Backbone interact. energy: -0.137 local terms energy: -204.840647 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -639.420471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.420471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.553397 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -195.424 Base-Backbone interact. energy: 2.808 local terms energy: -185.458336 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -630.408036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.408036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.063198 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.585 local terms energy: -195.123808 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -50.622 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -567.893739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626539 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -170.851 Base-Backbone interact. energy: -1.282 local terms energy: -182.469631 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -587.352749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.352749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924122 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.357 local terms energy: -181.493644 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 1.571 (S_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: 204 Temperature: 1.350000 Total energy: -602.793182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.793182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600688 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -199.007 Base-Backbone interact. energy: 3.077 local terms energy: -182.133042 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -52.781 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -730.222055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.222055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.557404 (E_RNA) where: Base-Base interactions energy: -506.267 where: short stacking energy: -222.694 Base-Backbone interact. energy: -0.179 local terms energy: -224.111645 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -697.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.752832 (E_RNA) where: Base-Base interactions energy: -488.472 where: short stacking energy: -219.751 Base-Backbone interact. energy: -0.026 local terms energy: -209.254881 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -695.738739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.738739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.072668 (E_RNA) where: Base-Base interactions energy: -491.282 where: short stacking energy: -231.647 Base-Backbone interact. energy: -0.309 local terms energy: -204.481739 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -680.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.186046 (E_RNA) where: Base-Base interactions energy: -473.779 where: short stacking energy: -217.287 Base-Backbone interact. energy: -0.976 local terms energy: -206.430986 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -662.200054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.200054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.314271 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -214.350 Base-Backbone interact. energy: -0.476 local terms energy: -215.630622 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -635.337733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.337733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.159098 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -197.564 Base-Backbone interact. energy: -1.570 local terms energy: -207.252984 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -61.620 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -643.056483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.056483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.983051 (E_RNA) where: Base-Base interactions energy: -467.116 where: short stacking energy: -200.872 Base-Backbone interact. energy: -0.177 local terms energy: -176.690670 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.483 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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -606.063398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.840361 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.159 local terms energy: -175.816794 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -53.369 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -566.849293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934252 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -174.463 Base-Backbone interact. energy: 0.093 local terms energy: -168.327657 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -620.090518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.090518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.875925 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -190.216 Base-Backbone interact. energy: -0.972 local terms energy: -189.978618 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -58.386 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -716.785259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.785259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.116740 (E_RNA) where: Base-Base interactions energy: -497.476 where: short stacking energy: -231.899 Base-Backbone interact. energy: -0.674 local terms energy: -219.965878 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -59.651 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -712.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.570202 (E_RNA) where: Base-Base interactions energy: -503.240 where: short stacking energy: -225.689 Base-Backbone interact. energy: 0.488 local terms energy: -209.818249 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -59.546 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -700.870587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.870587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.941311 (E_RNA) where: Base-Base interactions energy: -469.799 where: short stacking energy: -213.262 Base-Backbone interact. energy: -0.043 local terms energy: -231.098851 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -63.967 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -676.247261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.247261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.675045 (E_RNA) where: Base-Base interactions energy: -470.930 where: short stacking energy: -212.254 Base-Backbone interact. energy: -0.868 local terms energy: -204.876751 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -54.250 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -663.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.704685 (E_RNA) where: Base-Base interactions energy: -457.373 where: short stacking energy: -201.853 Base-Backbone interact. energy: -1.111 local terms energy: -205.220671 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -627.520891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.520891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.594984 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -191.069 Base-Backbone interact. energy: -0.193 local terms energy: -194.272026 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -628.366929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.366929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.784762 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.020 local terms energy: -201.032047 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -51.417 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -617.567096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.036663 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -187.853 Base-Backbone interact. energy: -0.374 local terms energy: -180.877517 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -592.051794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934453 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.031 local terms energy: -191.999688 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -560.250346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961447 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -187.227 Base-Backbone interact. energy: -0.362 local terms energy: -140.255440 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -718.983389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.983389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.304111 (E_RNA) where: Base-Base interactions energy: -501.988 where: short stacking energy: -218.797 Base-Backbone interact. energy: -0.489 local terms energy: -216.826984 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -711.708280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.171199 (E_RNA) where: Base-Base interactions energy: -479.281 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.159 local terms energy: -232.731777 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -704.287694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.287694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.721244 (E_RNA) where: Base-Base interactions energy: -471.477 where: short stacking energy: -224.586 Base-Backbone interact. energy: -0.733 local terms energy: -232.511754 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -679.140048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.140048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.300334 (E_RNA) where: Base-Base interactions energy: -465.016 where: short stacking energy: -192.099 Base-Backbone interact. energy: 0.714 local terms energy: -214.997925 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -690.521832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.521832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.223109 (E_RNA) where: Base-Base interactions energy: -474.856 where: short stacking energy: -216.930 Base-Backbone interact. energy: -1.794 local terms energy: -214.572783 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -643.210943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.210943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.881722 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -187.935 Base-Backbone interact. energy: 0.489 local terms energy: -207.048216 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -60.426 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -639.104806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.104806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.810117 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -208.844 Base-Backbone interact. energy: -0.361 local terms energy: -197.992372 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -613.499579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.499579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.389792 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -200.676 Base-Backbone interact. energy: -2.421 local terms energy: -183.790914 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -60.521 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -581.024474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166339 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.308 local terms energy: -170.967498 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -44.864 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -539.646682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216317 (E_RNA) where: Base-Base interactions energy: -365.672 where: short stacking energy: -159.331 Base-Backbone interact. energy: -1.114 local terms energy: -176.430536 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -730.656357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.656357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.881305 (E_RNA) where: Base-Base interactions energy: -507.036 where: short stacking energy: -206.272 Base-Backbone interact. energy: -0.580 local terms energy: -223.265401 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -712.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.005730 (E_RNA) where: Base-Base interactions energy: -487.162 where: short stacking energy: -208.576 Base-Backbone interact. energy: -0.694 local terms energy: -226.149724 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -702.050020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.050020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.287413 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -217.821 Base-Backbone interact. energy: -0.006 local terms energy: -230.153153 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -60.390 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -697.701041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.701041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.404227 (E_RNA) where: Base-Base interactions energy: -465.164 where: short stacking energy: -221.605 Base-Backbone interact. energy: 0.022 local terms energy: -233.261629 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -68.330 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -663.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.391459 (E_RNA) where: Base-Base interactions energy: -461.530 where: short stacking energy: -214.650 Base-Backbone interact. energy: -1.462 local terms energy: -201.399741 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -666.522060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.522060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.981628 (E_RNA) where: Base-Base interactions energy: -464.483 where: short stacking energy: -198.755 Base-Backbone interact. energy: -0.175 local terms energy: -202.324006 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -624.371002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.371002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.897198 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -191.511 Base-Backbone interact. energy: -0.119 local terms energy: -189.305593 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -609.100927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807935 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -190.236 Base-Backbone interact. energy: -0.315 local terms energy: -183.567654 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -580.876894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311108 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -183.214 Base-Backbone interact. energy: 0.842 local terms energy: -173.200828 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 1.434 (S_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: 208 Temperature: 1.350000 Total energy: -548.121248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223319 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -151.533 Base-Backbone interact. energy: -1.118 local terms energy: -175.417806 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -38.682 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: 209 Temperature: 0.900000 Total energy: -750.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.984837 (E_RNA) where: Base-Base interactions energy: -520.587 where: short stacking energy: -230.927 Base-Backbone interact. energy: -0.051 local terms energy: -230.346713 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -66.083 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -716.970748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.970748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.650320 (E_RNA) where: Base-Base interactions energy: -494.857 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.283 local terms energy: -222.510170 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -704.980920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.980920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.385942 (E_RNA) where: Base-Base interactions energy: -490.213 where: short stacking energy: -216.414 Base-Backbone interact. energy: -0.389 local terms energy: -214.783920 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -685.883465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.883465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.232371 (E_RNA) where: Base-Base interactions energy: -468.228 where: short stacking energy: -217.915 Base-Backbone interact. energy: -0.036 local terms energy: -217.968305 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -64.117 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -678.833268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.833268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.067691 (E_RNA) where: Base-Base interactions energy: -468.698 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.124 local terms energy: -210.245524 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -67.945 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: 209 Temperature: 1.150000 Total energy: -648.879596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.879596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.319847 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -208.589 Base-Backbone interact. energy: -0.731 local terms energy: -198.964098 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -62.571 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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -599.345620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537408 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.590 local terms energy: -189.292501 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 2.192 (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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -636.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.810056 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -194.498 Base-Backbone interact. energy: -0.179 local terms energy: -200.532171 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -57.155 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -568.543601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720379 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -184.729 Base-Backbone interact. energy: -1.852 local terms energy: -163.854638 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -45.790 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -530.909990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.909990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748025 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -156.816 Base-Backbone interact. energy: 2.587 local terms energy: -163.160557 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -40.346 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -731.366629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.366629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.624951 (E_RNA) where: Base-Base interactions energy: -502.002 where: short stacking energy: -223.913 Base-Backbone interact. energy: 0.719 local terms energy: -230.341787 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -59.014 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: 210 Temperature: 0.950000 Total energy: -701.139234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.139234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.568083 (E_RNA) where: Base-Base interactions energy: -494.741 where: short stacking energy: -215.675 Base-Backbone interact. energy: -0.732 local terms energy: -206.095006 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -712.661575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.661575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.197274 (E_RNA) where: Base-Base interactions energy: -489.867 where: short stacking energy: -205.291 Base-Backbone interact. energy: -0.973 local terms energy: -222.357075 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -59.958 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -674.245613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.245613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.809050 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -222.902 Base-Backbone interact. energy: -0.100 local terms energy: -204.428924 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -668.042831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.042831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.333401 (E_RNA) where: Base-Base interactions energy: -467.879 where: short stacking energy: -214.512 Base-Backbone interact. energy: -0.063 local terms energy: -200.391113 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -60.239 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: 210 Temperature: 1.150000 Total energy: -656.248467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.248467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.919024 (E_RNA) where: Base-Base interactions energy: -457.251 where: short stacking energy: -208.350 Base-Backbone interact. energy: 0.226 local terms energy: -199.894126 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -55.290 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -630.429479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.429479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.894981 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -187.153 Base-Backbone interact. energy: -0.499 local terms energy: -198.911507 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -615.194440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.194440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515127 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -187.781 Base-Backbone interact. energy: -0.244 local terms energy: -203.817202 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -56.233 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -584.027187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054064 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.857 local terms energy: -186.018752 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -45.582 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -545.275892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959511 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.068 local terms energy: -170.233315 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -48.564 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -730.113426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.603270 (E_RNA) where: Base-Base interactions energy: -510.481 where: short stacking energy: -225.067 Base-Backbone interact. energy: -0.390 local terms energy: -219.732820 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -725.342645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.342645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.854194 (E_RNA) where: Base-Base interactions energy: -502.290 where: short stacking energy: -207.651 Base-Backbone interact. energy: -0.442 local terms energy: -223.122980 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -60.796 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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -699.045976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.523433 (E_RNA) where: Base-Base interactions energy: -491.758 where: short stacking energy: -222.309 Base-Backbone interact. energy: 0.049 local terms energy: -207.815167 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -694.535982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.535982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.883082 (E_RNA) where: Base-Base interactions energy: -484.699 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.037 local terms energy: -210.146560 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -664.345087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.345087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.269291 (E_RNA) where: Base-Base interactions energy: -454.254 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.869 local terms energy: -210.147184 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -658.468337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.468337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.982427 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -198.160 Base-Backbone interact. energy: -1.060 local terms energy: -211.379473 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -640.831616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.831616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.128648 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -191.971 Base-Backbone interact. energy: 0.098 local terms energy: -211.410320 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -57.605 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -613.973209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.973209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.852730 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -198.951 Base-Backbone interact. energy: -0.366 local terms energy: -187.582791 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -47.750 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -617.192746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.192746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.100524 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -177.175 Base-Backbone interact. energy: -0.212 local terms energy: -205.461771 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -57.631 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -562.372228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169747 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -169.158 Base-Backbone interact. energy: 1.610 local terms energy: -169.650528 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -727.757226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.757226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.171915 (E_RNA) where: Base-Base interactions energy: -513.757 where: short stacking energy: -225.876 Base-Backbone interact. energy: -0.690 local terms energy: -213.725262 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -731.307527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.307527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.538220 (E_RNA) where: Base-Base interactions energy: -512.367 where: short stacking energy: -216.521 Base-Backbone interact. energy: -0.238 local terms energy: -218.933193 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -63.290 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -683.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.880131 (E_RNA) where: Base-Base interactions energy: -472.321 where: short stacking energy: -218.534 Base-Backbone interact. energy: -0.282 local terms energy: -211.277801 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -54.803 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -685.410455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.410455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.770373 (E_RNA) where: Base-Base interactions energy: -485.041 where: short stacking energy: -190.740 Base-Backbone interact. energy: -0.154 local terms energy: -200.575156 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -655.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.626812 (E_RNA) where: Base-Base interactions energy: -456.998 where: short stacking energy: -202.164 Base-Backbone interact. energy: 0.165 local terms energy: -198.793686 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -55.706 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -650.589179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.589179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.137157 (E_RNA) where: Base-Base interactions energy: -439.373 where: short stacking energy: -203.954 Base-Backbone interact. energy: -0.191 local terms energy: -211.573478 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -57.672 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: 212 Temperature: 1.200000 Total energy: -650.501512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.501512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.820635 (E_RNA) where: Base-Base interactions energy: -448.374 where: short stacking energy: -207.815 Base-Backbone interact. energy: 0.780 local terms energy: -203.227371 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -60.338 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -615.119791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.119791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971152 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.557 local terms energy: -191.794222 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -53.983 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -584.622699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930693 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -183.502 Base-Backbone interact. energy: -0.003 local terms energy: -173.868767 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -588.703604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.301809 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -183.074 Base-Backbone interact. energy: -0.517 local terms energy: -171.551259 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -49.509 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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -723.571033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.571033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.719592 (E_RNA) where: Base-Base interactions energy: -501.953 where: short stacking energy: -215.161 Base-Backbone interact. energy: -0.050 local terms energy: -221.716733 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -57.100 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -703.488132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.488132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.849231 (E_RNA) where: Base-Base interactions energy: -482.793 where: short stacking energy: -202.409 Base-Backbone interact. energy: -0.123 local terms energy: -220.934000 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -55.047 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -690.564460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.564460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.041564 (E_RNA) where: Base-Base interactions energy: -479.300 where: short stacking energy: -228.906 Base-Backbone interact. energy: -0.197 local terms energy: -211.544010 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -678.738993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.738993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.689618 (E_RNA) where: Base-Base interactions energy: -471.663 where: short stacking energy: -200.083 Base-Backbone interact. energy: -0.680 local terms energy: -207.346506 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -56.739 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -672.497684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.497684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.250759 (E_RNA) where: Base-Base interactions energy: -475.731 where: short stacking energy: -202.447 Base-Backbone interact. energy: 0.209 local terms energy: -198.728067 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -61.275 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -648.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.234888 (E_RNA) where: Base-Base interactions energy: -455.655 where: short stacking energy: -199.853 Base-Backbone interact. energy: 0.315 local terms energy: -192.894090 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -612.625093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.625093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.017941 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -187.227 Base-Backbone interact. energy: 1.091 local terms energy: -191.669784 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -614.077754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.077754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.348872 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -193.252 Base-Backbone interact. energy: -0.295 local terms energy: -180.349036 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -585.507212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177800 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -178.202 Base-Backbone interact. energy: 0.142 local terms energy: -183.801721 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -56.594 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -566.295331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166221 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -161.731 Base-Backbone interact. energy: -1.276 local terms energy: -191.051778 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -44.725 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -729.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.211634 (E_RNA) where: Base-Base interactions energy: -510.191 where: short stacking energy: -225.283 Base-Backbone interact. energy: -0.296 local terms energy: -219.725536 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -711.252187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.252187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.836977 (E_RNA) where: Base-Base interactions energy: -495.315 where: short stacking energy: -211.886 Base-Backbone interact. energy: -0.219 local terms energy: -216.303016 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -54.185 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -699.751743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.751743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.213262 (E_RNA) where: Base-Base interactions energy: -479.383 where: short stacking energy: -228.033 Base-Backbone interact. energy: 0.689 local terms energy: -221.519023 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -62.232 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -654.155181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.155181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.588446 (E_RNA) where: Base-Base interactions energy: -448.505 where: short stacking energy: -195.787 Base-Backbone interact. energy: -0.414 local terms energy: -205.669634 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -58.969 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -670.098458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.098458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.621335 (E_RNA) where: Base-Base interactions energy: -465.682 where: short stacking energy: -210.935 Base-Backbone interact. energy: -0.478 local terms energy: -204.461276 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -55.317 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -655.006442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.006442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.313563 (E_RNA) where: Base-Base interactions energy: -466.803 where: short stacking energy: -194.905 Base-Backbone interact. energy: -0.366 local terms energy: -188.143906 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -52.736 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: 214 Temperature: 1.200000 Total energy: -626.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.294014 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -189.698 Base-Backbone interact. energy: -0.123 local terms energy: -189.839186 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -610.187281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.277377 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -193.686 Base-Backbone interact. energy: -0.260 local terms energy: -188.929412 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.263 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -575.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621671 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.143 local terms energy: -169.405640 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -571.400703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186386 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -163.568 Base-Backbone interact. energy: 0.495 local terms energy: -165.267545 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -732.475004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.475004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094578 (E_RNA) where: Base-Base interactions energy: -514.340 where: short stacking energy: -227.478 Base-Backbone interact. energy: -0.128 local terms energy: -218.626153 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -697.257983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.257983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.721149 (E_RNA) where: Base-Base interactions energy: -476.338 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.274 local terms energy: -221.109667 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -64.914 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -674.057350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.057350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.639446 (E_RNA) where: Base-Base interactions energy: -462.254 where: short stacking energy: -211.678 Base-Backbone interact. energy: -0.949 local terms energy: -211.436428 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -61.907 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -701.477765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.477765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.943137 (E_RNA) where: Base-Base interactions energy: -491.827 where: short stacking energy: -235.914 Base-Backbone interact. energy: -0.192 local terms energy: -209.923514 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -68.786 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -654.898192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.898192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.382661 (E_RNA) where: Base-Base interactions energy: -468.279 where: short stacking energy: -205.914 Base-Backbone interact. energy: -0.450 local terms energy: -187.653908 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 1.484 (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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -659.301832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.301832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.905377 (E_RNA) where: Base-Base interactions energy: -460.787 where: short stacking energy: -210.891 Base-Backbone interact. energy: -0.233 local terms energy: -198.885585 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -56.966 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -634.421027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.421027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.200660 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -201.756 Base-Backbone interact. energy: -0.913 local terms energy: -187.078096 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -615.786727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.786727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.774941 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -185.072 Base-Backbone interact. energy: -0.180 local terms energy: -189.805852 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -50.052 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -618.141642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.141642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.583720 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.895 local terms energy: -196.169750 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -578.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226831 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -186.600 Base-Backbone interact. energy: 0.037 local terms energy: -168.277623 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -52.239 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -726.603043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.603043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.890248 (E_RNA) where: Base-Base interactions energy: -495.522 where: short stacking energy: -223.634 Base-Backbone interact. energy: -0.900 local terms energy: -230.468301 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -63.381 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: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -720.117817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.117817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.439974 (E_RNA) where: Base-Base interactions energy: -508.142 where: short stacking energy: -228.773 Base-Backbone interact. energy: -0.168 local terms energy: -212.130326 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -54.097 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -711.375536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.375536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.756399 (E_RNA) where: Base-Base interactions energy: -491.552 where: short stacking energy: -225.548 Base-Backbone interact. energy: 1.071 local terms energy: -221.274720 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -74.451 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -675.471174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.471174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.532781 (E_RNA) where: Base-Base interactions energy: -452.540 where: short stacking energy: -216.581 Base-Backbone interact. energy: -0.457 local terms energy: -223.535652 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -673.708636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.708636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.883517 (E_RNA) where: Base-Base interactions energy: -466.970 where: short stacking energy: -215.362 Base-Backbone interact. energy: 1.038 local terms energy: -207.951418 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -62.257 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -645.961207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.961207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.530683 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -201.846 Base-Backbone interact. energy: -0.278 local terms energy: -209.224396 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -648.754440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.754440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.187243 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -182.280 Base-Backbone interact. energy: 1.711 local terms energy: -217.255562 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -59.797 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -618.646567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.646567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205656 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.827 local terms energy: -191.021683 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -49.319 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -578.245030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972127 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -179.571 Base-Backbone interact. energy: -0.367 local terms energy: -188.667378 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -577.848034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.848034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722635 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.514 local terms energy: -188.366053 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -717.071235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.071235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.341639 (E_RNA) where: Base-Base interactions energy: -491.586 where: short stacking energy: -218.311 Base-Backbone interact. energy: -0.288 local terms energy: -225.467830 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -63.447 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: 217 Temperature: 0.950000 Total energy: -716.159595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.159595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.428201 (E_RNA) where: Base-Base interactions energy: -508.336 where: short stacking energy: -221.915 Base-Backbone interact. energy: -1.122 local terms energy: -206.969745 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -660.308336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.308336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.961516 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -194.666 Base-Backbone interact. energy: -0.094 local terms energy: -216.325621 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -54.731 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -682.769402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.769402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.993028 (E_RNA) where: Base-Base interactions energy: -466.383 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.641 local terms energy: -215.969310 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -62.422 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -669.362594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.362594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.940406 (E_RNA) where: Base-Base interactions energy: -465.465 where: short stacking energy: -205.922 Base-Backbone interact. energy: -0.379 local terms energy: -204.096557 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -648.318995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.318995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.692641 (E_RNA) where: Base-Base interactions energy: -443.239 where: short stacking energy: -201.012 Base-Backbone interact. energy: -1.326 local terms energy: -204.128269 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -58.846 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -626.947996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.947996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.445153 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -202.575 Base-Backbone interact. energy: -0.194 local terms energy: -194.518905 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -58.271 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: 217 Temperature: 1.250000 Total energy: -608.455844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127800 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -186.900 Base-Backbone interact. energy: 4.056 local terms energy: -189.417334 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -604.627538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.627538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636772 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.459 local terms energy: -179.415098 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -590.736948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.736948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465419 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -190.568 Base-Backbone interact. energy: -0.094 local terms energy: -184.472547 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -718.101126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.101126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.415496 (E_RNA) where: Base-Base interactions energy: -489.767 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.030 local terms energy: -228.617855 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -719.051863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.051863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.379670 (E_RNA) where: Base-Base interactions energy: -497.261 where: short stacking energy: -210.512 Base-Backbone interact. energy: -1.155 local terms energy: -220.964305 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -60.656 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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -702.567432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.567432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.730276 (E_RNA) where: Base-Base interactions energy: -484.480 where: short stacking energy: -220.838 Base-Backbone interact. energy: -0.054 local terms energy: -218.196991 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -679.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.887004 (E_RNA) where: Base-Base interactions energy: -475.127 where: short stacking energy: -219.583 Base-Backbone interact. energy: 0.089 local terms energy: -204.848343 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -61.229 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -666.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.277780 (E_RNA) where: Base-Base interactions energy: -456.623 where: short stacking energy: -208.007 Base-Backbone interact. energy: -0.172 local terms energy: -210.482533 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -640.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.563736 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -203.622 Base-Backbone interact. energy: 1.391 local terms energy: -194.621277 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -621.613387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.613387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.243581 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -190.540 Base-Backbone interact. energy: -0.712 local terms energy: -190.699042 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -608.250057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.250057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996581 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -189.624 Base-Backbone interact. energy: 2.496 local terms energy: -192.331110 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -595.453087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625982 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -171.148 Base-Backbone interact. energy: -1.016 local terms energy: -180.726622 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -41.110 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -562.973215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818693 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.533 local terms energy: -171.297303 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 1.845 (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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -714.878160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.878160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.387210 (E_RNA) where: Base-Base interactions energy: -489.352 where: short stacking energy: -225.955 Base-Backbone interact. energy: -0.674 local terms energy: -225.361270 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -719.075260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.075260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.620131 (E_RNA) where: Base-Base interactions energy: -489.784 where: short stacking energy: -213.055 Base-Backbone interact. energy: -0.461 local terms energy: -229.375932 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -685.691150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.691150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.272312 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -207.847 Base-Backbone interact. energy: 0.723 local terms energy: -214.151091 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -59.286 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -681.166963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.166963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.711817 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -216.818 Base-Backbone interact. energy: -0.474 local terms energy: -210.798265 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -64.430 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -684.992770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.992770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.775473 (E_RNA) where: Base-Base interactions energy: -480.114 where: short stacking energy: -209.232 Base-Backbone interact. energy: -0.315 local terms energy: -205.346247 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -645.862409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.862409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.858481 (E_RNA) where: Base-Base interactions energy: -452.627 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.123 local terms energy: -194.107951 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -641.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.834057 (E_RNA) where: Base-Base interactions energy: -448.359 where: short stacking energy: -207.877 Base-Backbone interact. energy: -0.369 local terms energy: -194.105888 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -593.038426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.038426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798405 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.502 local terms energy: -179.985692 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -579.360556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930606 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -173.591 Base-Backbone interact. energy: 4.305 local terms energy: -175.729590 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -45.658 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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -554.635968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582556 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.384 local terms energy: -165.605639 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -49.044 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -706.951534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.951534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.354858 (E_RNA) where: Base-Base interactions energy: -485.920 where: short stacking energy: -227.258 Base-Backbone interact. energy: -1.213 local terms energy: -220.221467 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -726.408476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.408476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.801481 (E_RNA) where: Base-Base interactions energy: -505.595 where: short stacking energy: -225.163 Base-Backbone interact. energy: -0.309 local terms energy: -220.898137 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -62.624 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -691.818231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.818231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.951047 (E_RNA) where: Base-Base interactions energy: -473.299 where: short stacking energy: -213.925 Base-Backbone interact. energy: -0.179 local terms energy: -218.472699 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -56.322 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -678.507034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.507034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.162190 (E_RNA) where: Base-Base interactions energy: -462.678 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.261 local terms energy: -216.222944 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -664.499037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.499037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.937072 (E_RNA) where: Base-Base interactions energy: -458.601 where: short stacking energy: -212.545 Base-Backbone interact. energy: 0.037 local terms energy: -206.372690 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -55.523 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -655.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.908549 (E_RNA) where: Base-Base interactions energy: -448.346 where: short stacking energy: -196.294 Base-Backbone interact. energy: -1.254 local terms energy: -207.307987 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -57.466 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -663.453033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.453033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.306596 (E_RNA) where: Base-Base interactions energy: -449.872 where: short stacking energy: -205.501 Base-Backbone interact. energy: -0.555 local terms energy: -213.880280 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -60.730 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -593.845032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558178 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -180.135 Base-Backbone interact. energy: 0.455 local terms energy: -179.172814 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.102 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -576.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805826 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.286 local terms energy: -169.217479 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -44.807 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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -596.298414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040682 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.036 local terms energy: -176.924504 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -704.123847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.123847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.864754 (E_RNA) where: Base-Base interactions energy: -485.846 where: short stacking energy: -210.926 Base-Backbone interact. energy: -0.965 local terms energy: -218.054036 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -722.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.062643 (E_RNA) where: Base-Base interactions energy: -499.271 where: short stacking energy: -212.703 Base-Backbone interact. energy: -1.162 local terms energy: -222.629529 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -59.830 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -691.615654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.615654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.834303 (E_RNA) where: Base-Base interactions energy: -473.697 where: short stacking energy: -216.140 Base-Backbone interact. energy: -0.787 local terms energy: -217.349863 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -58.001 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -688.120199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.120199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.361611 (E_RNA) where: Base-Base interactions energy: -464.172 where: short stacking energy: -218.126 Base-Backbone interact. energy: -0.908 local terms energy: -223.281773 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -655.387819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.387819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.774323 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -192.684 Base-Backbone interact. energy: -1.169 local terms energy: -217.520497 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -651.475295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.475295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.207560 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -203.789 Base-Backbone interact. energy: -0.039 local terms energy: -204.556610 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -57.695 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -632.233868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.233868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.801308 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.169 local terms energy: -198.531772 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -56.668 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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -615.521942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.521942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500753 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -188.595 Base-Backbone interact. energy: -1.395 local terms energy: -193.554233 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -617.169564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.169564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099414 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -198.072 Base-Backbone interact. energy: 0.222 local terms energy: -184.169279 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -55.026 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -584.429074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.429074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239713 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -181.470 Base-Backbone interact. energy: -0.107 local terms energy: -180.367921 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 2.811 (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: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -704.291297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.291297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.657260 (E_RNA) where: Base-Base interactions energy: -474.229 where: short stacking energy: -213.070 Base-Backbone interact. energy: -0.073 local terms energy: -230.355467 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -61.093 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -703.842061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.842061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.244994 (E_RNA) where: Base-Base interactions energy: -496.328 where: short stacking energy: -216.594 Base-Backbone interact. energy: -0.092 local terms energy: -207.824918 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -58.260 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -705.414195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.414195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.704293 (E_RNA) where: Base-Base interactions energy: -483.650 where: short stacking energy: -225.936 Base-Backbone interact. energy: -0.114 local terms energy: -221.940311 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -676.602395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.602395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.089657 (E_RNA) where: Base-Base interactions energy: -463.389 where: short stacking energy: -207.982 Base-Backbone interact. energy: -0.021 local terms energy: -213.679392 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -60.193 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -662.442419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.442419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.437254 (E_RNA) where: Base-Base interactions energy: -460.170 where: short stacking energy: -202.706 Base-Backbone interact. energy: -0.125 local terms energy: -203.141845 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -653.338436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.338436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.668517 (E_RNA) where: Base-Base interactions energy: -459.724 where: short stacking energy: -210.623 Base-Backbone interact. energy: -0.637 local terms energy: -193.307148 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -652.080438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.080438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.301965 (E_RNA) where: Base-Base interactions energy: -449.198 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.300 local terms energy: -203.803377 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -58.283 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -604.919468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.919468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639673 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -184.085 Base-Backbone interact. energy: 0.242 local terms energy: -193.222462 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -55.359 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -586.332499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373452 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -170.980 Base-Backbone interact. energy: -1.429 local terms energy: -170.506729 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.435 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -592.459859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437492 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -184.669 Base-Backbone interact. energy: 0.965 local terms energy: -181.892442 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -51.681 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: 223 Temperature: 0.900000 Total energy: -708.336104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.336104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.502994 (E_RNA) where: Base-Base interactions energy: -485.667 where: short stacking energy: -212.755 Base-Backbone interact. energy: -0.225 local terms energy: -222.611042 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -63.271 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: 223 Temperature: 0.950000 Total energy: -700.896192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.896192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.103101 (E_RNA) where: Base-Base interactions energy: -505.296 where: short stacking energy: -219.345 Base-Backbone interact. energy: -0.112 local terms energy: -195.694817 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -54.296 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: 223 Temperature: 1.000000 Total energy: -699.769085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.769085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.957634 (E_RNA) where: Base-Base interactions energy: -469.235 where: short stacking energy: -211.569 Base-Backbone interact. energy: 0.026 local terms energy: -230.748701 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -690.640605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.640605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.910660 (E_RNA) where: Base-Base interactions energy: -479.827 where: short stacking energy: -198.671 Base-Backbone interact. energy: -1.781 local terms energy: -209.303348 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -58.230 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -655.916461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.916461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.509848 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -204.384 Base-Backbone interact. energy: -0.190 local terms energy: -210.790141 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -56.058 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -644.200746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.200746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.134928 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -212.176 Base-Backbone interact. energy: -0.819 local terms energy: -204.167584 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -62.517 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -616.615710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.615710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.354580 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.498 local terms energy: -191.309969 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -48.774 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -580.078620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179649 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -166.216 Base-Backbone interact. energy: 0.048 local terms energy: -181.405897 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.308 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -594.686482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096590 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.043 local terms energy: -172.435880 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -622.474795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.474795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.542537 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -202.645 Base-Backbone interact. energy: 1.530 local terms energy: -193.979364 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -714.916020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.916020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.044043 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -212.249 Base-Backbone interact. energy: -0.348 local terms energy: -219.081337 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -63.974 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -710.508785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.508785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.645182 (E_RNA) where: Base-Base interactions energy: -501.183 where: short stacking energy: -223.079 Base-Backbone interact. energy: -1.270 local terms energy: -208.192399 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -54.937 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -690.089993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.622422 (E_RNA) where: Base-Base interactions energy: -487.124 where: short stacking energy: -221.212 Base-Backbone interact. energy: -1.042 local terms energy: -202.456528 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -685.454547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.454547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.809800 (E_RNA) where: Base-Base interactions energy: -476.787 where: short stacking energy: -218.212 Base-Backbone interact. energy: 0.921 local terms energy: -209.943729 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -56.353 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: 224 Temperature: 1.100000 Total energy: -659.135661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.135661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.343499 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -194.644 Base-Backbone interact. energy: -0.013 local terms energy: -210.201204 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -660.232333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.232333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.432941 (E_RNA) where: Base-Base interactions energy: -453.237 where: short stacking energy: -206.407 Base-Backbone interact. energy: -0.276 local terms energy: -206.920125 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -578.652283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158942 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -165.332 Base-Backbone interact. energy: 1.346 local terms energy: -185.831162 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -611.684565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.684565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.404730 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -201.322 Base-Backbone interact. energy: -0.842 local terms energy: -176.098752 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -596.349229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733629 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -181.510 Base-Backbone interact. energy: -0.545 local terms energy: -178.927092 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -47.180 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -574.296570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843869 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -169.293 Base-Backbone interact. energy: -1.311 local terms energy: -184.361125 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.306 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -725.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.490063 (E_RNA) where: Base-Base interactions energy: -500.845 where: short stacking energy: -226.396 Base-Backbone interact. energy: -1.068 local terms energy: -223.576209 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -60.365 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -715.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.339797 (E_RNA) where: Base-Base interactions energy: -502.666 where: short stacking energy: -224.252 Base-Backbone interact. energy: -0.154 local terms energy: -213.519710 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -60.297 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -705.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.925173 (E_RNA) where: Base-Base interactions energy: -484.516 where: short stacking energy: -210.257 Base-Backbone interact. energy: -0.977 local terms energy: -220.431820 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -52.918 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -688.301888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.301888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.686658 (E_RNA) where: Base-Base interactions energy: -478.079 where: short stacking energy: -219.943 Base-Backbone interact. energy: 2.329 local terms energy: -212.936808 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -58.502 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -649.076937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.076937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.517712 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -200.243 Base-Backbone interact. energy: -0.267 local terms energy: -199.607934 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -56.866 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -590.524458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809692 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -185.802 Base-Backbone interact. energy: 2.792 local terms energy: -184.404043 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -49.359 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -613.023366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.023366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.364611 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -189.281 Base-Backbone interact. energy: -0.768 local terms energy: -188.165228 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -54.942 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -585.386992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377359 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -173.998 Base-Backbone interact. energy: -1.806 local terms energy: -184.618393 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.615 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -594.167406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136933 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -188.938 Base-Backbone interact. energy: -0.220 local terms energy: -165.658468 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.485 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -574.918519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462833 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.059 local terms energy: -162.922454 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -735.695337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.695337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.739949 (E_RNA) where: Base-Base interactions energy: -510.725 where: short stacking energy: -238.069 Base-Backbone interact. energy: -0.950 local terms energy: -224.064743 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -690.631386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.631386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.210222 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -216.732 Base-Backbone interact. energy: -1.458 local terms energy: -215.058381 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -700.352931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.352931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.987341 (E_RNA) where: Base-Base interactions energy: -485.715 where: short stacking energy: -224.771 Base-Backbone interact. energy: -1.045 local terms energy: -214.226922 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -694.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.374106 (E_RNA) where: Base-Base interactions energy: -479.134 where: short stacking energy: -208.947 Base-Backbone interact. energy: 0.535 local terms energy: -215.774960 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -62.569 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: 226 Temperature: 1.100000 Total energy: -654.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.137935 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -193.597 Base-Backbone interact. energy: -0.760 local terms energy: -215.352882 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -53.204 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -614.774590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.774590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.870788 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -179.319 Base-Backbone interact. energy: 0.181 local terms energy: -200.420941 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -624.028161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.028161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.164008 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.267 local terms energy: -184.619199 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -606.627350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.198319 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -182.658 Base-Backbone interact. energy: -0.175 local terms energy: -194.013467 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -47.451 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -589.318829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852410 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.591 local terms energy: -186.989613 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -47.050 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -562.398119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113298 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -174.989 Base-Backbone interact. energy: 0.380 local terms energy: -183.039923 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -734.294248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.294248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.442775 (E_RNA) where: Base-Base interactions energy: -523.071 where: short stacking energy: -226.280 Base-Backbone interact. energy: 1.806 local terms energy: -213.178158 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -63.019 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: 227 Temperature: 0.950000 Total energy: -700.651097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.651097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.976356 (E_RNA) where: Base-Base interactions energy: -474.441 where: short stacking energy: -204.374 Base-Backbone interact. energy: -0.348 local terms energy: -226.187676 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -61.416 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: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -703.430025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.430025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.350943 (E_RNA) where: Base-Base interactions energy: -487.723 where: short stacking energy: -216.838 Base-Backbone interact. energy: -0.932 local terms energy: -215.696007 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -55.612 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -684.177813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.177813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.665675 (E_RNA) where: Base-Base interactions energy: -464.295 where: short stacking energy: -213.819 Base-Backbone interact. energy: 0.041 local terms energy: -220.411798 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -59.867 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -649.472207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.472207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.697402 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -197.703 Base-Backbone interact. energy: -1.210 local terms energy: -205.702783 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -51.748 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -654.567890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.567890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.686910 (E_RNA) where: Base-Base interactions energy: -450.494 where: short stacking energy: -194.925 Base-Backbone interact. energy: -0.133 local terms energy: -204.060031 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -602.406339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256039 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.151 local terms energy: -178.238883 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.603 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -623.480068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.480068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.175996 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -175.896 Base-Backbone interact. energy: -2.168 local terms energy: -189.811610 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -52.674 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -569.088327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754155 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -177.769 Base-Backbone interact. energy: 5.852 local terms energy: -181.825888 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -568.786958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346077 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -180.696 Base-Backbone interact. energy: 2.227 local terms energy: -164.646916 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -718.767537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.767537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.333414 (E_RNA) where: Base-Base interactions energy: -495.473 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.726 local terms energy: -223.134569 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -724.181613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.181613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.481321 (E_RNA) where: Base-Base interactions energy: -499.301 where: short stacking energy: -228.944 Base-Backbone interact. energy: -0.809 local terms energy: -224.370986 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -63.642 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -713.117509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.117509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.285042 (E_RNA) where: Base-Base interactions energy: -495.420 where: short stacking energy: -219.463 Base-Backbone interact. energy: -1.051 local terms energy: -216.814162 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -66.211 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -690.312283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.109151 (E_RNA) where: Base-Base interactions energy: -488.024 where: short stacking energy: -210.976 Base-Backbone interact. energy: 0.597 local terms energy: -203.682463 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -648.493078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.493078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.660020 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -194.988 Base-Backbone interact. energy: -2.229 local terms energy: -210.544400 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -648.224734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.224734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.562484 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -188.193 Base-Backbone interact. energy: 1.710 local terms energy: -196.250378 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -613.339440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292071 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.184 local terms energy: -182.169690 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -614.799384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.799384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.127538 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -196.825 Base-Backbone interact. energy: -0.345 local terms energy: -174.400725 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -589.518399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397744 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -187.312 Base-Backbone interact. energy: -0.887 local terms energy: -175.555704 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -569.158083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688576 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -185.825 Base-Backbone interact. energy: 1.179 local terms energy: -178.601085 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -723.715913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.715913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.012630 (E_RNA) where: Base-Base interactions energy: -504.557 where: short stacking energy: -219.516 Base-Backbone interact. energy: -0.179 local terms energy: -219.277062 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -717.020451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.020451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.369827 (E_RNA) where: Base-Base interactions energy: -486.795 where: short stacking energy: -219.205 Base-Backbone interact. energy: -0.897 local terms energy: -229.678133 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -65.740 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -706.510442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.510442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.036066 (E_RNA) where: Base-Base interactions energy: -479.688 where: short stacking energy: -227.942 Base-Backbone interact. energy: 0.089 local terms energy: -227.436736 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -67.544 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -676.446752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.623325 (E_RNA) where: Base-Base interactions energy: -465.397 where: short stacking energy: -207.509 Base-Backbone interact. energy: -0.508 local terms energy: -210.717526 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -59.774 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -670.282463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.675390 (E_RNA) where: Base-Base interactions energy: -466.310 where: short stacking energy: -186.735 Base-Backbone interact. energy: -0.930 local terms energy: -203.435445 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -57.087 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -647.803913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.803913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.366633 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -198.546 Base-Backbone interact. energy: -1.160 local terms energy: -209.285701 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -645.594012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.594012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.283506 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -197.344 Base-Backbone interact. energy: -0.994 local terms energy: -201.767337 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -596.181668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591168 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -167.727 Base-Backbone interact. energy: -1.713 local terms energy: -188.910001 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -43.140 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -583.186406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176566 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.225 local terms energy: -183.476593 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -41.421 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -567.097789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.072862 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -180.617 Base-Backbone interact. energy: -0.863 local terms energy: -186.109603 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.928 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -727.141532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.141532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.233460 (E_RNA) where: Base-Base interactions energy: -501.358 where: short stacking energy: -229.791 Base-Backbone interact. energy: -0.358 local terms energy: -225.517559 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -66.159 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -720.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.238909 (E_RNA) where: Base-Base interactions energy: -495.596 where: short stacking energy: -232.731 Base-Backbone interact. energy: -0.088 local terms energy: -224.554919 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -63.737 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -713.843300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.843300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.274317 (E_RNA) where: Base-Base interactions energy: -486.707 where: short stacking energy: -222.798 Base-Backbone interact. energy: -2.063 local terms energy: -225.504373 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -66.126 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -679.554883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.554883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.713411 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -221.510 Base-Backbone interact. energy: -0.832 local terms energy: -209.450886 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -63.226 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -682.877400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.877400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.143828 (E_RNA) where: Base-Base interactions energy: -460.162 where: short stacking energy: -217.895 Base-Backbone interact. energy: -1.095 local terms energy: -221.886555 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -66.167 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -665.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.028029 (E_RNA) where: Base-Base interactions energy: -461.065 where: short stacking energy: -205.091 Base-Backbone interact. energy: -0.517 local terms energy: -204.445747 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -55.860 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -617.780056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.780056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.322769 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -189.370 Base-Backbone interact. energy: 0.143 local terms energy: -183.021270 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -58.800 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: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -599.865122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465511 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -177.312 Base-Backbone interact. energy: 0.063 local terms energy: -192.421593 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.792 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: 230 Temperature: 1.300000 Total energy: -606.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.373209 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -182.322 Base-Backbone interact. energy: -1.676 local terms energy: -194.326602 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -525.442269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.670265 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.920 local terms energy: -174.349200 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 4.228 (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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -718.582618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.582618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.922772 (E_RNA) where: Base-Base interactions energy: -483.340 where: short stacking energy: -221.149 Base-Backbone interact. energy: -0.664 local terms energy: -234.918961 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -716.770379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.770379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982072 (E_RNA) where: Base-Base interactions energy: -487.279 where: short stacking energy: -221.277 Base-Backbone interact. energy: -0.448 local terms energy: -229.255722 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -60.282 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -680.639494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.639494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.436689 (E_RNA) where: Base-Base interactions energy: -459.699 where: short stacking energy: -207.865 Base-Backbone interact. energy: -1.257 local terms energy: -220.480898 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -695.144554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.144554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.762846 (E_RNA) where: Base-Base interactions energy: -483.197 where: short stacking energy: -221.219 Base-Backbone interact. energy: -0.232 local terms energy: -212.333706 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -63.877 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: 231 Temperature: 1.100000 Total energy: -669.504458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.504458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283055 (E_RNA) where: Base-Base interactions energy: -466.724 where: short stacking energy: -213.557 Base-Backbone interact. energy: 1.490 local terms energy: -205.049671 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -59.887 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: 231 Temperature: 1.150000 Total energy: -646.443714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.443714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.641061 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -220.112 Base-Backbone interact. energy: -1.720 local terms energy: -185.237955 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -622.651076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.651076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.425632 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -199.278 Base-Backbone interact. energy: -0.169 local terms energy: -188.525423 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -594.113125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824563 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -181.538 Base-Backbone interact. energy: -1.169 local terms energy: -179.188844 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -583.214555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702415 (E_RNA) where: Base-Base interactions energy: -388.030 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.874 local terms energy: -194.798794 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -549.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898078 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.151 local terms energy: -175.504308 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -738.962628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.962628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.606780 (E_RNA) where: Base-Base interactions energy: -510.200 where: short stacking energy: -240.823 Base-Backbone interact. energy: -0.018 local terms energy: -229.389039 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -706.453750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.453750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.557686 (E_RNA) where: Base-Base interactions energy: -499.927 where: short stacking energy: -232.955 Base-Backbone interact. energy: -0.040 local terms energy: -206.590492 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -59.096 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -709.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.560654 (E_RNA) where: Base-Base interactions energy: -481.223 where: short stacking energy: -230.345 Base-Backbone interact. energy: -0.162 local terms energy: -228.176104 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -59.729 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: 232 Temperature: 1.050000 Total energy: -675.668375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.668375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.260973 (E_RNA) where: Base-Base interactions energy: -459.202 where: short stacking energy: -204.468 Base-Backbone interact. energy: -0.218 local terms energy: -216.841354 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -57.681 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: 232 Temperature: 1.100000 Total energy: -655.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.042649 (E_RNA) where: Base-Base interactions energy: -460.368 where: short stacking energy: -202.087 Base-Backbone interact. energy: -0.568 local terms energy: -195.106652 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -54.871 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -653.276546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.276546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.431131 (E_RNA) where: Base-Base interactions energy: -449.494 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.437 local terms energy: -203.500753 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -59.030 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -622.838784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.838784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.226006 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -210.771 Base-Backbone interact. energy: -0.586 local terms energy: -172.212343 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -586.793042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913810 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -183.927 Base-Backbone interact. energy: -1.208 local terms energy: -169.566850 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -49.247 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -580.791971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815581 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.477 local terms energy: -192.726265 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.892 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -540.711949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666115 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -159.762 Base-Backbone interact. energy: -1.049 local terms energy: -172.561422 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -727.351045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.351045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.883375 (E_RNA) where: Base-Base interactions energy: -507.830 where: short stacking energy: -226.722 Base-Backbone interact. energy: -1.224 local terms energy: -218.829467 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -710.347860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.347860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.679571 (E_RNA) where: Base-Base interactions energy: -480.403 where: short stacking energy: -228.830 Base-Backbone interact. energy: -0.511 local terms energy: -229.765990 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -66.657 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: 233 Temperature: 1.000000 Total energy: -707.356740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.356740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.705326 (E_RNA) where: Base-Base interactions energy: -507.155 where: short stacking energy: -219.852 Base-Backbone interact. energy: 0.105 local terms energy: -200.655348 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -61.290 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -671.399753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.399753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.850191 (E_RNA) where: Base-Base interactions energy: -464.575 where: short stacking energy: -216.247 Base-Backbone interact. energy: -1.164 local terms energy: -206.110518 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -52.644 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -655.990900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.990900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.224332 (E_RNA) where: Base-Base interactions energy: -455.030 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.426 local terms energy: -200.767712 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -657.591356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.591356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179240 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -212.317 Base-Backbone interact. energy: -0.025 local terms energy: -202.367047 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -630.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.822556 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -195.224 Base-Backbone interact. energy: -0.546 local terms energy: -184.752344 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -52.734 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -580.910805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925262 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.539 local terms energy: -183.647152 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -45.478 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -573.673751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263306 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.094 local terms energy: -183.224974 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -58.634 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -563.983929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533389 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.613 local terms energy: -163.374541 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -718.692159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.692159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.241242 (E_RNA) where: Base-Base interactions energy: -497.312 where: short stacking energy: -236.168 Base-Backbone interact. energy: 1.813 local terms energy: -223.741831 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -60.212 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -725.620132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.620132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.035507 (E_RNA) where: Base-Base interactions energy: -489.136 where: short stacking energy: -233.119 Base-Backbone interact. energy: -0.074 local terms energy: -236.825348 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -706.150937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.150937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.252060 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -213.742 Base-Backbone interact. energy: -0.297 local terms energy: -220.242609 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -667.211564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.211564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.530580 (E_RNA) where: Base-Base interactions energy: -472.543 where: short stacking energy: -224.959 Base-Backbone interact. energy: -0.832 local terms energy: -194.155802 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -647.747705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.747705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.224966 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -202.143 Base-Backbone interact. energy: 0.656 local terms energy: -210.110792 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -55.471 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -636.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.192711 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -203.939 Base-Backbone interact. energy: -0.951 local terms energy: -189.469832 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -641.783636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.783636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.396929 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -205.152 Base-Backbone interact. energy: 2.141 local terms energy: -200.063534 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -56.253 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -598.085627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624691 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -178.142 Base-Backbone interact. energy: -1.813 local terms energy: -185.400949 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.695 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -588.310410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656565 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -178.336 Base-Backbone interact. energy: -1.981 local terms energy: -169.607046 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -594.639844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448480 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -185.685 Base-Backbone interact. energy: 1.759 local terms energy: -182.595935 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -721.678185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.678185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.725018 (E_RNA) where: Base-Base interactions energy: -514.174 where: short stacking energy: -237.229 Base-Backbone interact. energy: -0.047 local terms energy: -207.504195 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -722.886682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.886682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.358375 (E_RNA) where: Base-Base interactions energy: -495.108 where: short stacking energy: -236.513 Base-Backbone interact. energy: -0.629 local terms energy: -227.621354 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -705.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.898929 (E_RNA) where: Base-Base interactions energy: -495.050 where: short stacking energy: -207.380 Base-Backbone interact. energy: -0.395 local terms energy: -210.454213 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -63.504 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -683.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.843153 (E_RNA) where: Base-Base interactions energy: -460.463 where: short stacking energy: -206.321 Base-Backbone interact. energy: -0.280 local terms energy: -223.100150 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -62.762 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -640.866466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.866466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.674818 (E_RNA) where: Base-Base interactions energy: -448.072 where: short stacking energy: -192.339 Base-Backbone interact. energy: 0.420 local terms energy: -194.022355 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.557 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -638.378857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.090041 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -203.396 Base-Backbone interact. energy: 0.385 local terms energy: -191.727947 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -58.125 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -648.386546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.386546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.722926 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -199.237 Base-Backbone interact. energy: -0.284 local terms energy: -205.958047 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -586.614918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408423 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -176.658 Base-Backbone interact. energy: 0.269 local terms energy: -170.004899 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -589.166022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854179 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.247 local terms energy: -167.737476 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -544.901361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262796 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -184.665 Base-Backbone interact. energy: -1.405 local terms energy: -154.481692 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -742.169620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.169620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.388502 (E_RNA) where: Base-Base interactions energy: -511.576 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.090 local terms energy: -230.723127 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -72.492 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -724.684335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.684335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.116549 (E_RNA) where: Base-Base interactions energy: -503.920 where: short stacking energy: -233.943 Base-Backbone interact. energy: -0.136 local terms energy: -221.061451 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -63.408 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -695.877050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.877050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.590859 (E_RNA) where: Base-Base interactions energy: -482.054 where: short stacking energy: -218.913 Base-Backbone interact. energy: 0.658 local terms energy: -215.195058 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -65.819 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -691.280628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.280628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.284564 (E_RNA) where: Base-Base interactions energy: -476.973 where: short stacking energy: -201.387 Base-Backbone interact. energy: -0.467 local terms energy: -214.844748 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -58.427 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -661.091496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.091496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.167836 (E_RNA) where: Base-Base interactions energy: -454.609 where: short stacking energy: -197.893 Base-Backbone interact. energy: -1.186 local terms energy: -205.372739 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -664.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.334055 (E_RNA) where: Base-Base interactions energy: -464.400 where: short stacking energy: -203.265 Base-Backbone interact. energy: -0.413 local terms energy: -200.520471 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -62.645 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: 236 Temperature: 1.200000 Total energy: -635.803967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.803967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.285849 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -198.410 Base-Backbone interact. energy: 0.162 local terms energy: -194.457903 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -56.665 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -576.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653179 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -180.958 Base-Backbone interact. energy: 2.679 local terms energy: -173.823234 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -42.000 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -570.310685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246547 (E_RNA) where: Base-Base interactions energy: -397.368 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.274 local terms energy: -178.605153 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 5.936 (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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -563.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766537 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -171.886 Base-Backbone interact. energy: -1.670 local terms energy: -163.291168 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -746.643843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777795 (E_RNA) where: Base-Base interactions energy: -510.810 where: short stacking energy: -234.826 Base-Backbone interact. energy: -0.031 local terms energy: -235.937722 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -64.969 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -694.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.674230 (E_RNA) where: Base-Base interactions energy: -479.760 where: short stacking energy: -226.070 Base-Backbone interact. energy: -0.023 local terms energy: -214.891213 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -59.432 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -701.577787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.577787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.926454 (E_RNA) where: Base-Base interactions energy: -496.345 where: short stacking energy: -224.403 Base-Backbone interact. energy: 1.029 local terms energy: -206.610277 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -55.086 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -696.220551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.220551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.602201 (E_RNA) where: Base-Base interactions energy: -477.786 where: short stacking energy: -203.282 Base-Backbone interact. energy: -1.362 local terms energy: -217.454503 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -54.203 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -666.427625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.427625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.670778 (E_RNA) where: Base-Base interactions energy: -461.054 where: short stacking energy: -211.873 Base-Backbone interact. energy: -1.112 local terms energy: -204.504714 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -662.396564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.396564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.266894 (E_RNA) where: Base-Base interactions energy: -465.545 where: short stacking energy: -220.912 Base-Backbone interact. energy: -0.702 local terms energy: -197.020295 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -63.995 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -633.175312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.175312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.501191 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -193.698 Base-Backbone interact. energy: -0.141 local terms energy: -203.271386 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -54.969 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -585.502794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812594 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.802 local terms energy: -171.367881 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -596.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355581 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.547 local terms energy: -176.663015 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -577.148176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894908 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -177.695 Base-Backbone interact. energy: 0.486 local terms energy: -181.723340 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.315 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -723.949061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.949061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.457302 (E_RNA) where: Base-Base interactions energy: -495.694 where: short stacking energy: -220.056 Base-Backbone interact. energy: -0.715 local terms energy: -228.048407 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -732.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.283047 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -238.500 Base-Backbone interact. energy: -0.445 local terms energy: -221.968513 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -69.375 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: 238 Temperature: 1.000000 Total energy: -694.332923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.332923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631809 (E_RNA) where: Base-Base interactions energy: -482.074 where: short stacking energy: -209.973 Base-Backbone interact. energy: -0.845 local terms energy: -212.712135 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -684.584043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.584043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.281649 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -209.018 Base-Backbone interact. energy: -0.596 local terms energy: -214.240847 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -665.714384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.714384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.180887 (E_RNA) where: Base-Base interactions energy: -454.879 where: short stacking energy: -210.046 Base-Backbone interact. energy: 0.051 local terms energy: -211.352969 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -631.458994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.458994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069266 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -202.726 Base-Backbone interact. energy: -0.087 local terms energy: -195.180228 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -58.337 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -629.637631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.637631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.359666 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -191.999 Base-Backbone interact. energy: -0.115 local terms energy: -197.556395 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -57.751 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: 238 Temperature: 1.250000 Total energy: -607.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586313 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -182.675 Base-Backbone interact. energy: -1.674 local terms energy: -199.617801 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -608.565391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603875 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -173.629 Base-Backbone interact. energy: 0.320 local terms energy: -195.411824 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 2.038 (S_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: -570.694784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.954646 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.192 local terms energy: -185.810069 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 2.260 (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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -723.773635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.773635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.186638 (E_RNA) where: Base-Base interactions energy: -491.834 where: short stacking energy: -233.032 Base-Backbone interact. energy: -0.006 local terms energy: -232.347128 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -64.045 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: 239 Temperature: 0.950000 Total energy: -709.695107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.695107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.973200 (E_RNA) where: Base-Base interactions energy: -495.494 where: short stacking energy: -197.672 Base-Backbone interact. energy: -0.594 local terms energy: -213.884760 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -60.153 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -718.074675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.074675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.532349 (E_RNA) where: Base-Base interactions energy: -484.697 where: short stacking energy: -217.759 Base-Backbone interact. energy: -0.383 local terms energy: -233.452266 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -64.152 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -688.271736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.271736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.515888 (E_RNA) where: Base-Base interactions energy: -478.294 where: short stacking energy: -216.503 Base-Backbone interact. energy: 2.413 local terms energy: -212.635120 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -59.481 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -668.348352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.348352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.973375 (E_RNA) where: Base-Base interactions energy: -469.567 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.074 local terms energy: -199.332167 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -58.111 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -642.424047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.424047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.790867 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.814 local terms energy: -194.316063 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -617.718770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.718770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.600526 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -178.748 Base-Backbone interact. energy: 3.137 local terms energy: -191.189368 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -604.449689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.449689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735676 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -183.571 Base-Backbone interact. energy: -0.093 local terms energy: -178.071656 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -53.917 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -607.669526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.669526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952774 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -192.218 Base-Backbone interact. energy: 1.208 local terms energy: -177.070145 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -55.127 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: 239 Temperature: 1.350000 Total energy: -547.856816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.111062 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.376 local terms energy: -169.537187 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -45.996 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -721.146658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.146658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.930250 (E_RNA) where: Base-Base interactions energy: -495.941 where: short stacking energy: -237.922 Base-Backbone interact. energy: -0.318 local terms energy: -225.671239 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -69.218 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -719.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.999094 (E_RNA) where: Base-Base interactions energy: -493.928 where: short stacking energy: -203.189 Base-Backbone interact. energy: -0.868 local terms energy: -225.203778 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -63.161 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -710.240222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.240222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.275746 (E_RNA) where: Base-Base interactions energy: -488.210 where: short stacking energy: -233.779 Base-Backbone interact. energy: -0.847 local terms energy: -221.219128 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -681.191543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.191543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.576305 (E_RNA) where: Base-Base interactions energy: -482.626 where: short stacking energy: -216.281 Base-Backbone interact. energy: -0.790 local terms energy: -198.159631 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -667.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.416195 (E_RNA) where: Base-Base interactions energy: -462.576 where: short stacking energy: -214.132 Base-Backbone interact. energy: -1.123 local terms energy: -203.717405 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -656.466037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.466037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.687190 (E_RNA) where: Base-Base interactions energy: -471.311 where: short stacking energy: -216.048 Base-Backbone interact. energy: -0.909 local terms energy: -184.467551 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -55.866 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -636.866024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.866024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.197944 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -198.136 Base-Backbone interact. energy: -0.413 local terms energy: -197.223701 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -619.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.424303 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -198.561 Base-Backbone interact. energy: -0.297 local terms energy: -187.009274 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -593.053436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971547 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.009 local terms energy: -187.426548 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -542.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675559 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -148.732 Base-Backbone interact. energy: 0.265 local terms energy: -179.465071 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -708.979970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.979970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.083975 (E_RNA) where: Base-Base interactions energy: -477.782 where: short stacking energy: -214.030 Base-Backbone interact. energy: -1.360 local terms energy: -229.941559 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -64.962 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -725.270973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.270973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.518098 (E_RNA) where: Base-Base interactions energy: -490.742 where: short stacking energy: -238.942 Base-Backbone interact. energy: -1.172 local terms energy: -233.603799 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -69.019 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -702.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.886986 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -209.582 Base-Backbone interact. energy: 0.265 local terms energy: -217.453393 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -696.499382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.499382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.792734 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -218.856 Base-Backbone interact. energy: -0.724 local terms energy: -204.761636 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -61.930 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -651.015486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.015486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.833433 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -197.819 Base-Backbone interact. energy: -1.397 local terms energy: -205.766561 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -55.698 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -641.571590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.571590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.865320 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -197.135 Base-Backbone interact. energy: -0.917 local terms energy: -212.105343 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -55.143 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -637.095872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.095872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.726532 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -205.486 Base-Backbone interact. energy: -0.656 local terms energy: -194.207829 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -600.278262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427337 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -180.440 Base-Backbone interact. energy: 1.855 local terms energy: -173.972270 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.626 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -606.745421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.745421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912850 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -195.936 Base-Backbone interact. energy: -0.269 local terms energy: -199.092334 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -566.477369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315098 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.165 local terms energy: -177.298737 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -41.103 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: 242 Temperature: 0.900000 Total energy: -725.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.902613 (E_RNA) where: Base-Base interactions energy: -499.731 where: short stacking energy: -234.841 Base-Backbone interact. energy: 0.324 local terms energy: -226.495661 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -63.565 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: 242 Temperature: 0.950000 Total energy: -708.271233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.271233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.463903 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -233.848 Base-Backbone interact. energy: -0.030 local terms energy: -228.847752 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -67.718 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -689.853385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.853385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.675272 (E_RNA) where: Base-Base interactions energy: -479.165 where: short stacking energy: -216.959 Base-Backbone interact. energy: -0.872 local terms energy: -210.639025 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -58.231 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -687.675056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.675056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.228274 (E_RNA) where: Base-Base interactions energy: -479.357 where: short stacking energy: -203.821 Base-Backbone interact. energy: -0.868 local terms energy: -208.002738 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -652.956577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.956577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.260255 (E_RNA) where: Base-Base interactions energy: -456.060 where: short stacking energy: -202.571 Base-Backbone interact. energy: 0.419 local terms energy: -197.619133 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -54.915 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -647.979945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.979945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.671127 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -202.223 Base-Backbone interact. energy: -1.101 local terms energy: -201.055905 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -54.718 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -628.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.984075 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -188.532 Base-Backbone interact. energy: 0.576 local terms energy: -194.964898 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -52.595 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: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -619.436262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.878657 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -203.418 Base-Backbone interact. energy: 3.399 local terms energy: -185.962833 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -587.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995329 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -175.069 Base-Backbone interact. energy: 0.184 local terms energy: -173.821389 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -589.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262267 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -173.888 Base-Backbone interact. energy: 0.985 local terms energy: -189.520849 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -729.449173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.449173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.592613 (E_RNA) where: Base-Base interactions energy: -502.000 where: short stacking energy: -237.181 Base-Backbone interact. energy: 0.479 local terms energy: -228.071851 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -63.458 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -699.309955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.309955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.079741 (E_RNA) where: Base-Base interactions energy: -478.305 where: short stacking energy: -225.926 Base-Backbone interact. energy: 1.821 local terms energy: -223.596420 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -699.748106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.748106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.165347 (E_RNA) where: Base-Base interactions energy: -486.747 where: short stacking energy: -233.439 Base-Backbone interact. energy: -0.002 local terms energy: -213.415586 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -63.667 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -687.363966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.363966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.414311 (E_RNA) where: Base-Base interactions energy: -493.682 where: short stacking energy: -206.052 Base-Backbone interact. energy: -0.667 local terms energy: -193.065320 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -644.772149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.772149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.225433 (E_RNA) where: Base-Base interactions energy: -439.440 where: short stacking energy: -199.369 Base-Backbone interact. energy: -0.367 local terms energy: -205.418406 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -60.045 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -639.744392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.744392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.009659 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -207.756 Base-Backbone interact. energy: -0.370 local terms energy: -198.554940 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. 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: -625.002815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.002815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.594298 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -187.805 Base-Backbone interact. energy: -0.239 local terms energy: -202.726398 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -614.352008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.566878 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -183.646 Base-Backbone interact. energy: 0.031 local terms energy: -174.444318 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -591.362714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794363 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -177.758 Base-Backbone interact. energy: 1.772 local terms energy: -181.709235 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -52.853 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: 243 Temperature: 1.350000 Total energy: -564.258825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942077 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -170.817 Base-Backbone interact. energy: -1.038 local terms energy: -153.210902 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.010 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: 244 Temperature: 0.900000 Total energy: -733.404396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.404396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.622688 (E_RNA) where: Base-Base interactions energy: -504.829 where: short stacking energy: -240.312 Base-Backbone interact. energy: -0.634 local terms energy: -228.159950 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -708.958697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.958697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.126874 (E_RNA) where: Base-Base interactions energy: -498.813 where: short stacking energy: -219.631 Base-Backbone interact. energy: -0.650 local terms energy: -209.663638 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -61.127 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: 244 Temperature: 1.000000 Total energy: -709.330300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.330300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.426821 (E_RNA) where: Base-Base interactions energy: -499.612 where: short stacking energy: -218.657 Base-Backbone interact. energy: 0.040 local terms energy: -209.854946 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -64.318 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -695.370924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.370924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.070739 (E_RNA) where: Base-Base interactions energy: -477.543 where: short stacking energy: -220.528 Base-Backbone interact. energy: -0.795 local terms energy: -217.733062 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -650.146718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.211066 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -205.389 Base-Backbone interact. energy: -0.072 local terms energy: -198.217488 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -56.391 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -660.366597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.366597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.119110 (E_RNA) where: Base-Base interactions energy: -468.423 where: short stacking energy: -215.305 Base-Backbone interact. energy: -0.042 local terms energy: -193.653485 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -62.534 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -615.162693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.162693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797610 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -191.238 Base-Backbone interact. energy: -1.495 local terms energy: -181.604159 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -53.999 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -622.803145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.803145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.179905 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -197.156 Base-Backbone interact. energy: -0.401 local terms energy: -181.234581 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -568.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497767 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -186.635 Base-Backbone interact. energy: -1.468 local terms energy: -161.289222 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -580.771829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.771829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938729 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -179.307 Base-Backbone interact. energy: -0.840 local terms energy: -166.302121 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -735.826780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.826780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.176802 (E_RNA) where: Base-Base interactions energy: -501.326 where: short stacking energy: -242.377 Base-Backbone interact. energy: -0.184 local terms energy: -234.666383 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -705.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.941726 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -215.789 Base-Backbone interact. energy: -0.953 local terms energy: -214.751785 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -694.611672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.611672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.697236 (E_RNA) where: Base-Base interactions energy: -468.582 where: short stacking energy: -220.177 Base-Backbone interact. energy: -0.817 local terms energy: -226.297784 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -60.021 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -693.676168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.676168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.406462 (E_RNA) where: Base-Base interactions energy: -472.035 where: short stacking energy: -225.870 Base-Backbone interact. energy: -0.213 local terms energy: -222.158063 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -664.830882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.830882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.664116 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -199.224 Base-Backbone interact. energy: -0.194 local terms energy: -216.083843 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -57.674 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -662.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.107616 (E_RNA) where: Base-Base interactions energy: -452.300 where: short stacking energy: -217.091 Base-Backbone interact. energy: -1.162 local terms energy: -209.645691 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -62.531 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -625.027044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.027044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613235 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -189.734 Base-Backbone interact. energy: -1.133 local terms energy: -191.221834 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 4.586 (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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -619.102287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.118857 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -193.155 Base-Backbone interact. energy: 0.516 local terms energy: -200.451030 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -54.722 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -583.782001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039137 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -160.038 Base-Backbone interact. energy: 0.438 local terms energy: -192.684253 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -578.299886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.299886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.721109 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.115 local terms energy: -170.888946 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -44.106 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -723.981424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.981424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.530124 (E_RNA) where: Base-Base interactions energy: -503.365 where: short stacking energy: -228.893 Base-Backbone interact. energy: -0.231 local terms energy: -220.934840 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -66.037 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -703.394902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.394902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.231754 (E_RNA) where: Base-Base interactions energy: -485.716 where: short stacking energy: -223.654 Base-Backbone interact. energy: -0.591 local terms energy: -217.925383 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -61.487 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -689.362733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.362733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.399823 (E_RNA) where: Base-Base interactions energy: -466.440 where: short stacking energy: -210.016 Base-Backbone interact. energy: -0.026 local terms energy: -222.934257 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -681.351169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.351169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.573051 (E_RNA) where: Base-Base interactions energy: -468.646 where: short stacking energy: -216.848 Base-Backbone interact. energy: -1.047 local terms energy: -211.880185 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -61.807 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -666.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.956056 (E_RNA) where: Base-Base interactions energy: -458.128 where: short stacking energy: -209.273 Base-Backbone interact. energy: 0.250 local terms energy: -209.077735 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -674.159246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.159246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.154825 (E_RNA) where: Base-Base interactions energy: -465.250 where: short stacking energy: -209.593 Base-Backbone interact. energy: -0.112 local terms energy: -209.792944 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -629.778679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.778679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.350388 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -203.238 Base-Backbone interact. energy: 1.260 local terms energy: -185.333252 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -598.955375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356277 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -185.556 Base-Backbone interact. energy: -0.129 local terms energy: -180.472891 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -590.653722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583283 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -189.623 Base-Backbone interact. energy: -0.931 local terms energy: -179.057552 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -54.325 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -575.207669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257878 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -186.332 Base-Backbone interact. energy: 0.327 local terms energy: -162.213138 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -53.586 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -722.058132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.058132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.443772 (E_RNA) where: Base-Base interactions energy: -492.036 where: short stacking energy: -232.130 Base-Backbone interact. energy: -0.124 local terms energy: -230.284392 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -709.268177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.268177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.437205 (E_RNA) where: Base-Base interactions energy: -481.699 where: short stacking energy: -227.262 Base-Backbone interact. energy: -0.764 local terms energy: -226.974661 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -689.877674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.877674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.555470 (E_RNA) where: Base-Base interactions energy: -475.263 where: short stacking energy: -211.037 Base-Backbone interact. energy: -0.082 local terms energy: -215.209906 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -60.090 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -681.925783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.925783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.702936 (E_RNA) where: Base-Base interactions energy: -465.136 where: short stacking energy: -208.443 Base-Backbone interact. energy: -0.729 local terms energy: -216.837610 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -61.135 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -666.321367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.321367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.073197 (E_RNA) where: Base-Base interactions energy: -453.824 where: short stacking energy: -212.605 Base-Backbone interact. energy: -0.480 local terms energy: -212.768783 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -59.695 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -641.957081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.957081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.394176 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -204.121 Base-Backbone interact. energy: -0.119 local terms energy: -197.124151 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -53.249 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: 247 Temperature: 1.200000 Total energy: -643.070536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.070536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.233722 (E_RNA) where: Base-Base interactions energy: -449.110 where: short stacking energy: -204.149 Base-Backbone interact. energy: -0.321 local terms energy: -193.802602 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -608.627350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.163838 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -183.589 Base-Backbone interact. energy: 2.280 local terms energy: -188.869232 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.309 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -582.485978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636425 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.692 local terms energy: -180.346679 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -43.095 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -577.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689423 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -175.491 Base-Backbone interact. energy: -0.026 local terms energy: -176.637402 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.915 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -728.084459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.084459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.591590 (E_RNA) where: Base-Base interactions energy: -493.932 where: short stacking energy: -232.954 Base-Backbone interact. energy: -0.971 local terms energy: -233.689409 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -66.311 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -728.843501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.843501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.515829 (E_RNA) where: Base-Base interactions energy: -504.351 where: short stacking energy: -231.679 Base-Backbone interact. energy: -0.633 local terms energy: -224.532013 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -706.699942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.699942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.355642 (E_RNA) where: Base-Base interactions energy: -484.153 where: short stacking energy: -222.794 Base-Backbone interact. energy: -0.579 local terms energy: -222.623885 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -689.676246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.676246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.139428 (E_RNA) where: Base-Base interactions energy: -465.892 where: short stacking energy: -220.553 Base-Backbone interact. energy: -0.625 local terms energy: -223.623051 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -61.137 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -660.788577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.788577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.493095 (E_RNA) where: Base-Base interactions energy: -453.509 where: short stacking energy: -209.926 Base-Backbone interact. energy: 0.377 local terms energy: -212.361465 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -671.222253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.222253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.163172 (E_RNA) where: Base-Base interactions energy: -458.444 where: short stacking energy: -198.698 Base-Backbone interact. energy: 0.690 local terms energy: -214.409626 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -621.673172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.455783 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -202.415 Base-Backbone interact. energy: -1.164 local terms energy: -187.775917 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -609.088345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627022 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -188.215 Base-Backbone interact. energy: -0.793 local terms energy: -199.569994 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -571.891361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816144 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.000 local terms energy: -178.781478 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -539.976382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.976382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118193 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -155.244 Base-Backbone interact. energy: 2.653 local terms energy: -167.548208 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -36.780 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -732.826181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.989896 (E_RNA) where: Base-Base interactions energy: -499.640 where: short stacking energy: -233.550 Base-Backbone interact. energy: -0.063 local terms energy: -233.286851 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -66.732 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -717.765849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.765849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.127301 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -222.423 Base-Backbone interact. energy: -0.184 local terms energy: -233.794510 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -64.173 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -696.713971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.713971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.947909 (E_RNA) where: Base-Base interactions energy: -474.354 where: short stacking energy: -215.543 Base-Backbone interact. energy: -0.573 local terms energy: -222.020983 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -695.645193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.645193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.941392 (E_RNA) where: Base-Base interactions energy: -486.231 where: short stacking energy: -213.557 Base-Backbone interact. energy: -0.833 local terms energy: -208.877817 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -60.293 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -653.562176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.562176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.268896 (E_RNA) where: Base-Base interactions energy: -453.048 where: short stacking energy: -201.998 Base-Backbone interact. energy: -0.130 local terms energy: -201.091331 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -54.332 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -659.775217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.775217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.447415 (E_RNA) where: Base-Base interactions energy: -452.303 where: short stacking energy: -199.910 Base-Backbone interact. energy: -0.599 local terms energy: -207.545187 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -618.205034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.205034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.968141 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -195.700 Base-Backbone interact. energy: -1.481 local terms energy: -181.984746 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -600.642234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609344 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.258 local terms energy: -185.859617 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -582.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622733 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -181.720 Base-Backbone interact. energy: 0.658 local terms energy: -188.686237 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -553.431789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963220 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.406 local terms energy: -184.249999 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 1.531 (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: 250 Temperature: 0.900000 Total energy: -730.877284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.877284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.181166 (E_RNA) where: Base-Base interactions energy: -495.712 where: short stacking energy: -238.798 Base-Backbone interact. energy: 2.097 local terms energy: -237.566352 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -723.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.652764 (E_RNA) where: Base-Base interactions energy: -497.331 where: short stacking energy: -225.668 Base-Backbone interact. energy: -0.519 local terms energy: -225.802214 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -61.820 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: 250 Temperature: 1.000000 Total energy: -695.833283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.833283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.210730 (E_RNA) where: Base-Base interactions energy: -475.418 where: short stacking energy: -222.340 Base-Backbone interact. energy: -0.355 local terms energy: -220.437025 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -689.142681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.142681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.828964 (E_RNA) where: Base-Base interactions energy: -467.415 where: short stacking energy: -212.472 Base-Backbone interact. energy: -0.140 local terms energy: -222.274286 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -60.584 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -649.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.760273 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -209.162 Base-Backbone interact. energy: -0.126 local terms energy: -204.380994 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -660.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.835749 (E_RNA) where: Base-Base interactions energy: -456.828 where: short stacking energy: -194.555 Base-Backbone interact. energy: 0.191 local terms energy: -205.198388 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -616.611186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.851271 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -192.139 Base-Backbone interact. energy: 0.815 local terms energy: -192.982292 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -607.144476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.144476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188621 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -183.227 Base-Backbone interact. energy: -0.379 local terms energy: -197.401310 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -50.864 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -576.707000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570396 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.059 local terms energy: -178.455202 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.740 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -566.916389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.916389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031288 (E_RNA) where: Base-Base interactions energy: -393.042 where: short stacking energy: -172.691 Base-Backbone interact. energy: 0.571 local terms energy: -175.560682 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -716.701100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.701100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.102132 (E_RNA) where: Base-Base interactions energy: -496.083 where: short stacking energy: -232.690 Base-Backbone interact. energy: -0.029 local terms energy: -220.989775 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -715.378953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.378953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.846912 (E_RNA) where: Base-Base interactions energy: -485.952 where: short stacking energy: -224.569 Base-Backbone interact. energy: -1.110 local terms energy: -228.784262 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -61.936 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -685.549089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.549089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.740845 (E_RNA) where: Base-Base interactions energy: -474.041 where: short stacking energy: -206.421 Base-Backbone interact. energy: -0.955 local terms energy: -210.745536 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -58.905 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -682.484057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.484057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.031830 (E_RNA) where: Base-Base interactions energy: -458.496 where: short stacking energy: -213.613 Base-Backbone interact. energy: -0.054 local terms energy: -224.481294 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -59.104 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -671.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.649273 (E_RNA) where: Base-Base interactions energy: -471.282 where: short stacking energy: -213.692 Base-Backbone interact. energy: -0.065 local terms energy: -201.302272 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -627.197147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.197147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.356686 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -204.089 Base-Backbone interact. energy: -0.349 local terms energy: -187.291694 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -51.274 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: 251 Temperature: 1.200000 Total energy: -600.743677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101621 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -165.329 Base-Backbone interact. energy: 2.597 local terms energy: -203.718180 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -606.896518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.896518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140438 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.152 local terms energy: -188.858808 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -47.706 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -542.778997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237633 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.369 local terms energy: -172.804851 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -43.596 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -562.678527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069425 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -158.399 Base-Backbone interact. energy: -2.319 local terms energy: -175.333333 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.454 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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -733.746233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.746233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.093219 (E_RNA) where: Base-Base interactions energy: -502.762 where: short stacking energy: -226.867 Base-Backbone interact. energy: -1.120 local terms energy: -230.211608 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -709.499946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.499946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.821760 (E_RNA) where: Base-Base interactions energy: -490.819 where: short stacking energy: -219.057 Base-Backbone interact. energy: -0.519 local terms energy: -218.483891 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -63.278 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -706.058985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.058985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.833487 (E_RNA) where: Base-Base interactions energy: -494.253 where: short stacking energy: -223.921 Base-Backbone interact. energy: -0.043 local terms energy: -212.536889 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -693.717540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.717540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.543738 (E_RNA) where: Base-Base interactions energy: -468.665 where: short stacking energy: -215.527 Base-Backbone interact. energy: -0.713 local terms energy: -225.165493 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -58.367 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: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -683.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.045896 (E_RNA) where: Base-Base interactions energy: -466.366 where: short stacking energy: -213.740 Base-Backbone interact. energy: -0.023 local terms energy: -217.656510 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -63.622 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -636.254542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.254542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.881548 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -203.174 Base-Backbone interact. energy: -0.169 local terms energy: -206.538237 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -60.253 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -636.160854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.160854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489311 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -195.277 Base-Backbone interact. energy: 0.112 local terms energy: -190.345926 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -55.609 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -584.823022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183831 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -186.277 Base-Backbone interact. energy: -0.643 local terms energy: -174.361389 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.203 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -590.623344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.623344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970207 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.214 local terms energy: -191.132718 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -48.388 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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -540.779499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.779499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546218 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.240 local terms energy: -156.568422 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -729.582903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.582903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.895681 (E_RNA) where: Base-Base interactions energy: -497.166 where: short stacking energy: -234.493 Base-Backbone interact. energy: -1.600 local terms energy: -231.129532 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -718.716192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.716192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.068440 (E_RNA) where: Base-Base interactions energy: -497.098 where: short stacking energy: -236.199 Base-Backbone interact. energy: -0.071 local terms energy: -221.900057 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -68.714 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -709.932868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.932868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.270612 (E_RNA) where: Base-Base interactions energy: -479.513 where: short stacking energy: -223.243 Base-Backbone interact. energy: -0.216 local terms energy: -230.541798 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -70.365 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -688.818710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.818710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.257421 (E_RNA) where: Base-Base interactions energy: -475.937 where: short stacking energy: -204.792 Base-Backbone interact. energy: -0.379 local terms energy: -212.942013 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -63.307 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -658.021081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.021081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.651706 (E_RNA) where: Base-Base interactions energy: -452.229 where: short stacking energy: -215.190 Base-Backbone interact. energy: -0.171 local terms energy: -206.252155 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -60.118 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -641.788889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.788889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.156012 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -192.244 Base-Backbone interact. energy: -2.052 local terms energy: -198.719056 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -619.953347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.953347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.772994 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -184.765 Base-Backbone interact. energy: 2.088 local terms energy: -194.760473 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -51.251 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -624.074194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.074194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.649371 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -194.608 Base-Backbone interact. energy: 0.186 local terms energy: -195.431661 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -52.559 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -584.620389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430351 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -191.475 Base-Backbone interact. energy: -0.699 local terms energy: -168.904145 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.957 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -544.201471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.217863 (E_RNA) where: Base-Base interactions energy: -372.438 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.786 local terms energy: -171.993124 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -716.093228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.093228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.177542 (E_RNA) where: Base-Base interactions energy: -488.949 where: short stacking energy: -221.331 Base-Backbone interact. energy: -0.667 local terms energy: -226.561091 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -65.125 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -717.183504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.183504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.540784 (E_RNA) where: Base-Base interactions energy: -491.908 where: short stacking energy: -227.740 Base-Backbone interact. energy: -0.047 local terms energy: -225.585709 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -68.058 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -705.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.689548 (E_RNA) where: Base-Base interactions energy: -479.737 where: short stacking energy: -221.242 Base-Backbone interact. energy: -0.582 local terms energy: -225.370994 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -672.654198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.654198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.209723 (E_RNA) where: Base-Base interactions energy: -457.227 where: short stacking energy: -202.457 Base-Backbone interact. energy: 1.755 local terms energy: -217.738565 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -61.692 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -649.252254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.252254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.842182 (E_RNA) where: Base-Base interactions energy: -453.107 where: short stacking energy: -193.605 Base-Backbone interact. energy: 0.194 local terms energy: -196.929218 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -57.283 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -649.642207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.642207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.856482 (E_RNA) where: Base-Base interactions energy: -460.111 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.515 local terms energy: -189.230011 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -62.212 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -596.199188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677319 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -174.640 Base-Backbone interact. energy: 0.761 local terms energy: -179.962793 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -606.170890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.170890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667775 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.781 local terms energy: -191.391038 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -51.063 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -578.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276898 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.239 local terms energy: -169.682990 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -43.288 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -557.241892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876809 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.213 local terms energy: -183.022573 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -39.186 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -723.427889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.427889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.794607 (E_RNA) where: Base-Base interactions energy: -491.418 where: short stacking energy: -234.595 Base-Backbone interact. energy: -0.835 local terms energy: -231.541035 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -66.041 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -692.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.757163 (E_RNA) where: Base-Base interactions energy: -489.259 where: short stacking energy: -222.643 Base-Backbone interact. energy: -0.119 local terms energy: -204.378962 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -59.750 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -694.299375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.299375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.661185 (E_RNA) where: Base-Base interactions energy: -470.934 where: short stacking energy: -221.142 Base-Backbone interact. energy: -0.060 local terms energy: -223.667551 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -63.660 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -655.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.628841 (E_RNA) where: Base-Base interactions energy: -455.500 where: short stacking energy: -203.090 Base-Backbone interact. energy: 1.581 local terms energy: -202.710427 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -654.271555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.271555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.645785 (E_RNA) where: Base-Base interactions energy: -456.089 where: short stacking energy: -211.061 Base-Backbone interact. energy: -0.054 local terms energy: -198.501957 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -57.270 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -639.785124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.785124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.928439 (E_RNA) where: Base-Base interactions energy: -457.038 where: short stacking energy: -200.883 Base-Backbone interact. energy: -0.225 local terms energy: -183.665891 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -55.125 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -589.930628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918947 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -192.222 Base-Backbone interact. energy: -0.034 local terms energy: -182.655419 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -583.613100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.613100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418096 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.248 local terms energy: -176.588829 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -601.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434796 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.855 local terms energy: -184.860224 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -535.787738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.787738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190600 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.849 local terms energy: -152.030431 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -716.787447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.787447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.955462 (E_RNA) where: Base-Base interactions energy: -494.207 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.801 local terms energy: -221.947636 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -704.534362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.534362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.796815 (E_RNA) where: Base-Base interactions energy: -485.191 where: short stacking energy: -217.663 Base-Backbone interact. energy: 0.146 local terms energy: -219.751852 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -60.408 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -660.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.086944 (E_RNA) where: Base-Base interactions energy: -450.126 where: short stacking energy: -198.338 Base-Backbone interact. energy: -0.631 local terms energy: -210.330189 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -686.270454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.668334 (E_RNA) where: Base-Base interactions energy: -468.801 where: short stacking energy: -209.766 Base-Backbone interact. energy: -0.118 local terms energy: -217.749590 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -61.819 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -676.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.202180 (E_RNA) where: Base-Base interactions energy: -453.291 where: short stacking energy: -209.476 Base-Backbone interact. energy: -0.502 local terms energy: -223.409699 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -66.146 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: 256 Temperature: 1.150000 Total energy: -668.672831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.672831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.994971 (E_RNA) where: Base-Base interactions energy: -457.602 where: short stacking energy: -207.271 Base-Backbone interact. energy: -0.463 local terms energy: -211.930524 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -60.354 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -599.983104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254228 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -171.314 Base-Backbone interact. energy: -1.675 local terms energy: -188.021136 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -40.484 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -584.925616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.925616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365555 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -168.804 Base-Backbone interact. energy: -1.490 local terms energy: -187.779600 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -48.181 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -586.549323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.549323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826895 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.453 local terms energy: -181.112670 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -45.439 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -537.979142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599012 (E_RNA) where: Base-Base interactions energy: -359.288 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.208 local terms energy: -181.103643 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -42.266 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -739.404426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.404426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.504425 (E_RNA) where: Base-Base interactions energy: -498.071 where: short stacking energy: -239.234 Base-Backbone interact. energy: -0.405 local terms energy: -241.028294 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -694.951172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.951172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.551770 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -233.230 Base-Backbone interact. energy: 1.114 local terms energy: -209.722780 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -695.971016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.971016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.374045 (E_RNA) where: Base-Base interactions energy: -483.199 where: short stacking energy: -215.088 Base-Backbone interact. energy: -0.353 local terms energy: -212.821833 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -682.395608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.395608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.776238 (E_RNA) where: Base-Base interactions energy: -469.839 where: short stacking energy: -211.245 Base-Backbone interact. energy: -0.098 local terms energy: -212.838575 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -63.417 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -662.702873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.702873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.941584 (E_RNA) where: Base-Base interactions energy: -470.056 where: short stacking energy: -204.185 Base-Backbone interact. energy: -0.082 local terms energy: -192.802978 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -642.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.954888 (E_RNA) where: Base-Base interactions energy: -457.404 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.603 local terms energy: -184.947384 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -645.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.985634 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -203.887 Base-Backbone interact. energy: -0.476 local terms energy: -181.383175 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -600.416651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505170 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -184.329 Base-Backbone interact. energy: -2.233 local terms energy: -189.218957 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.549 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -608.998209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794876 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -180.353 Base-Backbone interact. energy: -0.394 local terms energy: -201.186330 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -545.037954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.037954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201635 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.217 local terms energy: -166.170849 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 3.164 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -717.218844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.218844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.352017 (E_RNA) where: Base-Base interactions energy: -488.368 where: short stacking energy: -230.257 Base-Backbone interact. energy: -0.325 local terms energy: -229.658437 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -718.397296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.397296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.578094 (E_RNA) where: Base-Base interactions energy: -495.371 where: short stacking energy: -223.461 Base-Backbone interact. energy: 1.764 local terms energy: -224.971245 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -65.997 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -701.468923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.468923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.606968 (E_RNA) where: Base-Base interactions energy: -479.398 where: short stacking energy: -220.986 Base-Backbone interact. energy: -0.020 local terms energy: -222.189203 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -671.262853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.262853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.868820 (E_RNA) where: Base-Base interactions energy: -454.854 where: short stacking energy: -207.930 Base-Backbone interact. energy: -0.004 local terms energy: -217.009992 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -57.089 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -690.950743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.950743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.684273 (E_RNA) where: Base-Base interactions energy: -475.584 where: short stacking energy: -227.567 Base-Backbone interact. energy: -0.403 local terms energy: -215.697614 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -631.832000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.832000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.667228 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -194.623 Base-Backbone interact. energy: -0.318 local terms energy: -195.207792 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -51.668 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -632.001214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.001214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.541749 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.309 local terms energy: -211.390780 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -623.075733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.075733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.606347 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -196.143 Base-Backbone interact. energy: -0.868 local terms energy: -191.339169 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -548.152006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677638 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -177.690 Base-Backbone interact. energy: -2.377 local terms energy: -175.454093 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -593.774576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427537 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -195.584 Base-Backbone interact. energy: 0.784 local terms energy: -168.688598 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -52.462 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -726.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.004645 (E_RNA) where: Base-Base interactions energy: -478.767 where: short stacking energy: -227.503 Base-Backbone interact. energy: -0.089 local terms energy: -248.148494 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -703.339917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.339917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.932266 (E_RNA) where: Base-Base interactions energy: -482.196 where: short stacking energy: -229.612 Base-Backbone interact. energy: -0.249 local terms energy: -221.487894 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -719.464589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.464589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.771415 (E_RNA) where: Base-Base interactions energy: -494.240 where: short stacking energy: -226.273 Base-Backbone interact. energy: -0.269 local terms energy: -225.262790 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -63.841 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -695.552441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.846990 (E_RNA) where: Base-Base interactions energy: -485.298 where: short stacking energy: -211.849 Base-Backbone interact. energy: -0.008 local terms energy: -210.540544 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -657.441022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.441022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.145302 (E_RNA) where: Base-Base interactions energy: -452.046 where: short stacking energy: -197.534 Base-Backbone interact. energy: -1.008 local terms energy: -205.091558 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -634.029850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.029850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.197770 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -192.424 Base-Backbone interact. energy: -0.937 local terms energy: -197.300734 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -631.915696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.915696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.811088 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -189.282 Base-Backbone interact. energy: 0.777 local terms energy: -190.794418 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -52.894 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -632.789937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.789937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375740 (E_RNA) where: Base-Base interactions energy: -451.727 where: short stacking energy: -196.296 Base-Backbone interact. energy: -0.143 local terms energy: -181.506044 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -519.351174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.639273 (E_RNA) where: Base-Base interactions energy: -354.842 where: short stacking energy: -150.561 Base-Backbone interact. energy: -1.695 local terms energy: -168.103062 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 5.288 (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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -538.355222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.355222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529685 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.978 local terms energy: -166.258213 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -719.411812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.411812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.985952 (E_RNA) where: Base-Base interactions energy: -486.081 where: short stacking energy: -222.310 Base-Backbone interact. energy: -0.519 local terms energy: -233.386304 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -711.398518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.398518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.739621 (E_RNA) where: Base-Base interactions energy: -481.180 where: short stacking energy: -229.799 Base-Backbone interact. energy: -0.005 local terms energy: -230.554843 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -64.602 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -687.564141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.564141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.950302 (E_RNA) where: Base-Base interactions energy: -474.721 where: short stacking energy: -219.881 Base-Backbone interact. energy: -1.716 local terms energy: -211.512426 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -687.864689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.864689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.006499 (E_RNA) where: Base-Base interactions energy: -482.289 where: short stacking energy: -223.020 Base-Backbone interact. energy: 0.371 local terms energy: -206.088531 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -62.023 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -648.884176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.884176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.229944 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -209.307 Base-Backbone interact. energy: -0.351 local terms energy: -203.394960 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -59.685 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -645.428630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.428630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.465353 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -186.832 Base-Backbone interact. energy: -0.044 local terms energy: -207.713673 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.398 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -632.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.039227 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -196.103 Base-Backbone interact. energy: -0.656 local terms energy: -199.146747 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -52.776 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -597.790627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.790627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280733 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.304 local terms energy: -178.770935 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -570.926183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141245 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.154 local terms energy: -183.662704 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -514.556626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.556626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.215832 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.476 local terms energy: -145.005119 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -38.675 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -730.278144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.278144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.688711 (E_RNA) where: Base-Base interactions energy: -494.909 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.846 local terms energy: -234.933299 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -720.330192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.330192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.559290 (E_RNA) where: Base-Base interactions energy: -492.783 where: short stacking energy: -237.962 Base-Backbone interact. energy: -1.513 local terms energy: -226.263220 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -668.418728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.418728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.657169 (E_RNA) where: Base-Base interactions energy: -468.404 where: short stacking energy: -206.495 Base-Backbone interact. energy: 0.775 local terms energy: -201.028022 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -57.750 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -689.107592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.107592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.476064 (E_RNA) where: Base-Base interactions energy: -477.672 where: short stacking energy: -220.642 Base-Backbone interact. energy: -1.372 local terms energy: -210.431811 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -62.254 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -682.760748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.760748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.982471 (E_RNA) where: Base-Base interactions energy: -479.457 where: short stacking energy: -217.754 Base-Backbone interact. energy: -0.940 local terms energy: -202.585924 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -640.911353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.911353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.159527 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -199.726 Base-Backbone interact. energy: -0.193 local terms energy: -198.536186 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -622.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616248 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -197.863 Base-Backbone interact. energy: -0.358 local terms energy: -198.186907 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -606.280350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.710636 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.715 local terms energy: -180.613073 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.750 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -599.914032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629644 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -178.272 Base-Backbone interact. energy: -1.276 local terms energy: -191.256642 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -539.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846240 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -165.577 Base-Backbone interact. energy: -1.678 local terms energy: -167.177443 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -723.078887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.078887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.283505 (E_RNA) where: Base-Base interactions energy: -494.928 where: short stacking energy: -233.827 Base-Backbone interact. energy: -0.056 local terms energy: -228.299852 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -703.581435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.051949 (E_RNA) where: Base-Base interactions energy: -484.471 where: short stacking energy: -235.401 Base-Backbone interact. energy: -0.092 local terms energy: -219.488433 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -63.074 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -711.034403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.034403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.424902 (E_RNA) where: Base-Base interactions energy: -496.239 where: short stacking energy: -222.490 Base-Backbone interact. energy: -0.170 local terms energy: -215.015626 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -64.634 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -665.413611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.413611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.528494 (E_RNA) where: Base-Base interactions energy: -454.026 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.720 local terms energy: -210.782675 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -54.470 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -669.827036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.827036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.199183 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -208.145 Base-Backbone interact. energy: -0.036 local terms energy: -204.657171 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -54.339 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -651.118935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.118935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.045271 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -204.888 Base-Backbone interact. energy: -0.308 local terms energy: -219.608989 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -629.321886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.321886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.581279 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -190.220 Base-Backbone interact. energy: -0.513 local terms energy: -189.727749 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -54.299 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -593.423542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.423542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305160 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -178.728 Base-Backbone interact. energy: 0.807 local terms energy: -188.191421 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -46.504 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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -579.681325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257686 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -175.020 Base-Backbone interact. energy: -1.216 local terms energy: -174.048691 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 2.576 (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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -590.516777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.516777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732816 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.557 local terms energy: -182.343192 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -723.382787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.382787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.688563 (E_RNA) where: Base-Base interactions energy: -496.938 where: short stacking energy: -230.637 Base-Backbone interact. energy: -0.293 local terms energy: -226.458091 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -63.383 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -712.098270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.098270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.406506 (E_RNA) where: Base-Base interactions energy: -497.902 where: short stacking energy: -223.063 Base-Backbone interact. energy: -0.103 local terms energy: -214.401603 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -69.992 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -692.052463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.052463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.770797 (E_RNA) where: Base-Base interactions energy: -477.509 where: short stacking energy: -222.637 Base-Backbone interact. energy: -0.020 local terms energy: -215.241228 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -682.526451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.526451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.615228 (E_RNA) where: Base-Base interactions energy: -472.021 where: short stacking energy: -201.741 Base-Backbone interact. energy: -1.398 local terms energy: -209.196414 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -640.890256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.890256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.438634 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -207.646 Base-Backbone interact. energy: -0.787 local terms energy: -197.603960 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -632.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.054451 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -196.853 Base-Backbone interact. energy: -1.179 local terms energy: -199.761545 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -54.820 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: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -633.202546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.202546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.489055 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -196.632 Base-Backbone interact. energy: 0.357 local terms energy: -195.870216 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -554.570337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.570337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859672 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -169.528 Base-Backbone interact. energy: 0.355 local terms energy: -171.165981 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -45.030 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -605.903253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525294 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -184.899 Base-Backbone interact. energy: -0.085 local terms energy: -180.845540 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -578.525000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800270 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -179.081 Base-Backbone interact. energy: -0.387 local terms energy: -183.848064 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.967 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -731.966659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.966659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.138115 (E_RNA) where: Base-Base interactions energy: -518.047 where: short stacking energy: -227.741 Base-Backbone interact. energy: 0.508 local terms energy: -214.598422 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -701.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.885268 (E_RNA) where: Base-Base interactions energy: -487.579 where: short stacking energy: -230.906 Base-Backbone interact. energy: -0.845 local terms energy: -213.460630 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -697.364329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.364329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.666709 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -208.195 Base-Backbone interact. energy: -0.076 local terms energy: -218.267458 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -64.146 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -676.580833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.580833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.114603 (E_RNA) where: Base-Base interactions energy: -472.700 where: short stacking energy: -220.800 Base-Backbone interact. energy: -1.943 local terms energy: -202.472072 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -634.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.334917 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -196.005 Base-Backbone interact. energy: 0.122 local terms energy: -187.677639 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -54.314 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -640.955695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.955695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086854 (E_RNA) where: Base-Base interactions energy: -449.727 where: short stacking energy: -193.448 Base-Backbone interact. energy: -1.242 local terms energy: -190.118149 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -55.179 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -617.964851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.964851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.443354 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -204.225 Base-Backbone interact. energy: 0.786 local terms energy: -184.901073 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -544.912883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754649 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.262 local terms energy: -179.680238 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 1.842 (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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -584.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881324 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -189.230 Base-Backbone interact. energy: 1.909 local terms energy: -173.927509 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -570.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558448 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -186.205 Base-Backbone interact. energy: -0.736 local terms energy: -175.379383 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 1.476 (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: 265 Temperature: 0.900000 Total energy: -734.813562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.813562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103562 (E_RNA) where: Base-Base interactions energy: -519.953 where: short stacking energy: -224.901 Base-Backbone interact. energy: -1.531 local terms energy: -213.619078 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -59.950 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -725.562606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.562606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.645977 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.442 local terms energy: -224.254481 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -699.897118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.897118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.340273 (E_RNA) where: Base-Base interactions energy: -481.840 where: short stacking energy: -216.298 Base-Backbone interact. energy: -0.245 local terms energy: -218.255413 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -66.774 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -675.247353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.576581 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.046 local terms energy: -216.052534 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -62.260 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -664.623203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.623203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.047229 (E_RNA) where: Base-Base interactions energy: -454.088 where: short stacking energy: -213.456 Base-Backbone interact. energy: -0.131 local terms energy: -210.828547 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -626.619832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.619832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.958100 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -190.878 Base-Backbone interact. energy: -0.845 local terms energy: -191.967631 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -50.642 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -627.554137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.554137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.141002 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -185.369 Base-Backbone interact. energy: -0.569 local terms energy: -184.700249 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -605.434192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.337527 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.156 local terms energy: -190.599813 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -530.120573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.925041 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -153.374 Base-Backbone interact. energy: -1.948 local terms energy: -168.139874 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 7.804 (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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -586.339991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611468 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -178.731 Base-Backbone interact. energy: 2.329 local terms energy: -176.014228 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -735.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.362742 (E_RNA) where: Base-Base interactions energy: -517.099 where: short stacking energy: -224.581 Base-Backbone interact. energy: -0.073 local terms energy: -219.191300 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -65.758 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -711.392394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.392394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.634527 (E_RNA) where: Base-Base interactions energy: -480.090 where: short stacking energy: -220.521 Base-Backbone interact. energy: -1.182 local terms energy: -230.362148 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -63.894 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -697.356887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.356887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.714297 (E_RNA) where: Base-Base interactions energy: -483.174 where: short stacking energy: -218.062 Base-Backbone interact. energy: -0.152 local terms energy: -214.388226 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -60.681 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -696.718928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.718928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.921542 (E_RNA) where: Base-Base interactions energy: -481.251 where: short stacking energy: -222.474 Base-Backbone interact. energy: -0.863 local terms energy: -214.807400 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -652.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.210324 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -194.607 Base-Backbone interact. energy: -0.363 local terms energy: -211.217877 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -55.927 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -641.916789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.916789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.464947 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -193.538 Base-Backbone interact. energy: 0.987 local terms energy: -201.074070 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -56.885 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -634.427904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.427904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.028636 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -201.096 Base-Backbone interact. energy: -0.046 local terms energy: -198.707932 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -626.958944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.958944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.870619 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -194.732 Base-Backbone interact. energy: -0.805 local terms energy: -192.101410 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -56.882 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -595.138468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167154 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -191.390 Base-Backbone interact. energy: -0.184 local terms energy: -191.278803 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -521.157466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.179817 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -150.292 Base-Backbone interact. energy: 0.612 local terms energy: -153.851026 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -725.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.380058 (E_RNA) where: Base-Base interactions energy: -508.031 where: short stacking energy: -219.595 Base-Backbone interact. energy: 0.491 local terms energy: -217.839150 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -64.176 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -717.926405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.926405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.054617 (E_RNA) where: Base-Base interactions energy: -488.945 where: short stacking energy: -225.011 Base-Backbone interact. energy: -1.064 local terms energy: -228.046099 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -64.094 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -706.051991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.051991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.524004 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -221.999 Base-Backbone interact. energy: -1.410 local terms energy: -227.794630 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -66.783 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: 267 Temperature: 1.050000 Total energy: -673.962378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.962378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.451029 (E_RNA) where: Base-Base interactions energy: -464.415 where: short stacking energy: -207.208 Base-Backbone interact. energy: 0.348 local terms energy: -210.383712 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -57.151 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -666.883783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.883783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.915965 (E_RNA) where: Base-Base interactions energy: -459.572 where: short stacking energy: -214.803 Base-Backbone interact. energy: 0.488 local terms energy: -207.831907 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -58.668 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -642.022097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.022097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.531975 (E_RNA) where: Base-Base interactions energy: -452.034 where: short stacking energy: -211.799 Base-Backbone interact. energy: -0.009 local terms energy: -190.488666 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -628.214998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.214998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.585358 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -186.671 Base-Backbone interact. energy: -0.759 local terms energy: -187.422004 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -631.211133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.211133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.417839 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -209.604 Base-Backbone interact. energy: -0.775 local terms energy: -190.265859 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 2.207 (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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -601.409532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535764 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.338 local terms energy: -176.352281 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -513.570834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575176 (E_RNA) where: Base-Base interactions energy: -352.227 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.707 local terms energy: -161.641194 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -737.466422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.466422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.682769 (E_RNA) where: Base-Base interactions energy: -512.330 where: short stacking energy: -221.558 Base-Backbone interact. energy: -0.844 local terms energy: -224.509110 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -59.784 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -713.414775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.414775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.755683 (E_RNA) where: Base-Base interactions energy: -494.882 where: short stacking energy: -226.426 Base-Backbone interact. energy: 0.727 local terms energy: -219.600750 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -64.962 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -698.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.793913 (E_RNA) where: Base-Base interactions energy: -466.837 where: short stacking energy: -216.054 Base-Backbone interact. energy: -2.033 local terms energy: -229.923438 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -663.213347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.213347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.612092 (E_RNA) where: Base-Base interactions energy: -461.472 where: short stacking energy: -220.562 Base-Backbone interact. energy: -0.889 local terms energy: -201.251112 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -663.647844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.647844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.374133 (E_RNA) where: Base-Base interactions energy: -462.832 where: short stacking energy: -201.943 Base-Backbone interact. energy: 0.425 local terms energy: -201.967665 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -60.503 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -642.608253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.608253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.957682 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -204.256 Base-Backbone interact. energy: -0.053 local terms energy: -205.835079 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -60.742 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -650.978572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.978572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.587173 (E_RNA) where: Base-Base interactions energy: -449.872 where: short stacking energy: -191.812 Base-Backbone interact. energy: -1.425 local terms energy: -201.290238 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -581.131276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575635 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -181.681 Base-Backbone interact. energy: -1.499 local terms energy: -160.055057 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.400 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -541.370038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.417182 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -168.987 Base-Backbone interact. energy: -1.200 local terms energy: -175.234146 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -567.009564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338758 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.786 local terms energy: -162.293370 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -740.338144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.338144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.508370 (E_RNA) where: Base-Base interactions energy: -508.289 where: short stacking energy: -229.783 Base-Backbone interact. energy: -0.260 local terms energy: -231.958720 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -716.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.239774 (E_RNA) where: Base-Base interactions energy: -506.006 where: short stacking energy: -230.420 Base-Backbone interact. energy: -1.015 local terms energy: -210.218792 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -63.444 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -719.095517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.095517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.390553 (E_RNA) where: Base-Base interactions energy: -496.206 where: short stacking energy: -228.491 Base-Backbone interact. energy: -0.049 local terms energy: -223.136506 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -697.896646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.896646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.711886 (E_RNA) where: Base-Base interactions energy: -470.743 where: short stacking energy: -216.841 Base-Backbone interact. energy: -0.774 local terms energy: -227.194881 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -64.774 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: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -670.328336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.328336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.819162 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -210.407 Base-Backbone interact. energy: 1.013 local terms energy: -219.353283 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -650.262515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.262515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.390138 (E_RNA) where: Base-Base interactions energy: -464.818 where: short stacking energy: -199.629 Base-Backbone interact. energy: -0.100 local terms energy: -185.471364 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -621.970282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.970282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.087049 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -191.345 Base-Backbone interact. energy: -0.027 local terms energy: -193.056873 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -55.806 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -604.179333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501910 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -185.826 Base-Backbone interact. energy: 0.429 local terms energy: -173.886774 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -52.577 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -562.648897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.648897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133591 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -178.883 Base-Backbone interact. energy: 0.927 local terms energy: -163.045008 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -581.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579839 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -183.254 Base-Backbone interact. energy: 2.042 local terms energy: -170.364993 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -734.667661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.667661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.945292 (E_RNA) where: Base-Base interactions energy: -502.478 where: short stacking energy: -230.084 Base-Backbone interact. energy: -1.730 local terms energy: -230.736786 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -716.970483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.299895 (E_RNA) where: Base-Base interactions energy: -495.488 where: short stacking energy: -218.388 Base-Backbone interact. energy: 0.071 local terms energy: -221.883424 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -693.790375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.790375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.346007 (E_RNA) where: Base-Base interactions energy: -490.640 where: short stacking energy: -226.344 Base-Backbone interact. energy: 2.172 local terms energy: -205.878542 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -61.491 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -665.442597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.442597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.995530 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -214.659 Base-Backbone interact. energy: -0.275 local terms energy: -204.324210 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -678.349196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.349196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.755393 (E_RNA) where: Base-Base interactions energy: -458.384 where: short stacking energy: -208.677 Base-Backbone interact. energy: -1.090 local terms energy: -219.282267 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -60.201 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -656.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.987662 (E_RNA) where: Base-Base interactions energy: -455.811 where: short stacking energy: -205.328 Base-Backbone interact. energy: 0.441 local terms energy: -201.617882 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -56.501 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -628.183298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.183298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.465438 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -180.614 Base-Backbone interact. energy: -0.181 local terms energy: -202.424432 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -616.661577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.661577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.338208 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -187.750 Base-Backbone interact. energy: 1.329 local terms energy: -203.615688 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -620.205979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.205979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.777631 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -194.402 Base-Backbone interact. energy: -0.196 local terms energy: -186.519562 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -582.932232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.932232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702308 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -171.760 Base-Backbone interact. energy: -1.016 local terms energy: -162.920480 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -734.641372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.641372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.190379 (E_RNA) where: Base-Base interactions energy: -505.276 where: short stacking energy: -225.218 Base-Backbone interact. energy: -1.017 local terms energy: -228.897549 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -61.974 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -709.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.551515 (E_RNA) where: Base-Base interactions energy: -489.595 where: short stacking energy: -227.793 Base-Backbone interact. energy: -0.267 local terms energy: -219.689475 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -66.286 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -689.112129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.112129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.787138 (E_RNA) where: Base-Base interactions energy: -466.738 where: short stacking energy: -220.935 Base-Backbone interact. energy: 0.021 local terms energy: -223.069976 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -665.192870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.192870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.359230 (E_RNA) where: Base-Base interactions energy: -455.646 where: short stacking energy: -208.630 Base-Backbone interact. energy: -0.279 local terms energy: -209.435023 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -675.617476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.617476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.621495 (E_RNA) where: Base-Base interactions energy: -467.846 where: short stacking energy: -215.998 Base-Backbone interact. energy: -1.037 local terms energy: -207.738528 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -660.604133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.604133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.442732 (E_RNA) where: Base-Base interactions energy: -463.979 where: short stacking energy: -213.034 Base-Backbone interact. energy: -0.111 local terms energy: -197.351985 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -62.145 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -657.153888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.153888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.337132 (E_RNA) where: Base-Base interactions energy: -451.414 where: short stacking energy: -209.749 Base-Backbone interact. energy: -0.138 local terms energy: -205.784905 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -615.240734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496517 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -193.261 Base-Backbone interact. energy: -0.565 local terms energy: -179.696717 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -47.868 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -581.848476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713719 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.726 local terms energy: -173.513828 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -582.518431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491620 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -164.285 Base-Backbone interact. energy: -1.165 local terms energy: -179.639123 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -42.340 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -743.081083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.081083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.202505 (E_RNA) where: Base-Base interactions energy: -510.345 where: short stacking energy: -224.589 Base-Backbone interact. energy: -0.051 local terms energy: -232.806733 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -66.088 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -709.330471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.330471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.389807 (E_RNA) where: Base-Base interactions energy: -486.642 where: short stacking energy: -214.746 Base-Backbone interact. energy: -0.240 local terms energy: -222.507849 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -701.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.821988 (E_RNA) where: Base-Base interactions energy: -493.867 where: short stacking energy: -226.497 Base-Backbone interact. energy: 7.337 local terms energy: -215.292310 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -663.151952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.151952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.730860 (E_RNA) where: Base-Base interactions energy: -461.969 where: short stacking energy: -200.996 Base-Backbone interact. energy: -0.056 local terms energy: -201.706090 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -667.798423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.798423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.242956 (E_RNA) where: Base-Base interactions energy: -461.442 where: short stacking energy: -217.597 Base-Backbone interact. energy: -0.083 local terms energy: -206.718460 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -645.509260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.355814 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -193.121 Base-Backbone interact. energy: -0.169 local terms energy: -209.767575 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -55.858 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -628.295341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.295341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.764090 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -189.116 Base-Backbone interact. energy: -0.672 local terms energy: -188.945815 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -596.368976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887362 (E_RNA) where: Base-Base interactions energy: -402.845 where: short stacking energy: -161.457 Base-Backbone interact. energy: 3.238 local terms energy: -197.279999 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.643 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -597.098010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.449027 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -184.770 Base-Backbone interact. energy: -0.569 local terms energy: -174.074404 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -578.587223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.587223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136389 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -177.915 Base-Backbone interact. energy: -0.452 local terms energy: -168.888780 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -754.621177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.621177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.810404 (E_RNA) where: Base-Base interactions energy: -514.995 where: short stacking energy: -227.420 Base-Backbone interact. energy: -0.371 local terms energy: -239.443864 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -63.821 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -706.234379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.234379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.445535 (E_RNA) where: Base-Base interactions energy: -484.799 where: short stacking energy: -226.622 Base-Backbone interact. energy: -0.029 local terms energy: -221.617912 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -64.823 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -716.585864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.585864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.967941 (E_RNA) where: Base-Base interactions energy: -493.765 where: short stacking energy: -226.309 Base-Backbone interact. energy: 1.122 local terms energy: -224.324469 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -673.972790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.972790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.527386 (E_RNA) where: Base-Base interactions energy: -455.550 where: short stacking energy: -216.661 Base-Backbone interact. energy: 0.015 local terms energy: -218.992630 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -655.835558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.835558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.117423 (E_RNA) where: Base-Base interactions energy: -450.711 where: short stacking energy: -201.244 Base-Backbone interact. energy: -2.225 local terms energy: -203.181763 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -642.368330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.368330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.510930 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -195.292 Base-Backbone interact. energy: 0.104 local terms energy: -198.296643 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -642.922812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.922812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.515018 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -199.129 Base-Backbone interact. energy: -0.488 local terms energy: -195.924823 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -54.167 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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -595.215202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692900 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -183.723 Base-Backbone interact. energy: 0.874 local terms energy: -185.942030 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -590.342124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390661 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -171.391 Base-Backbone interact. energy: 0.037 local terms energy: -180.852889 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.628 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -564.583687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398475 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -161.022 Base-Backbone interact. energy: 0.592 local terms energy: -181.994072 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -45.613 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -740.202841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.202841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.395686 (E_RNA) where: Base-Base interactions energy: -510.308 where: short stacking energy: -223.471 Base-Backbone interact. energy: -1.813 local terms energy: -228.274553 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -709.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.792074 (E_RNA) where: Base-Base interactions energy: -487.891 where: short stacking energy: -231.864 Base-Backbone interact. energy: -0.012 local terms energy: -221.889156 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -703.287605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.287605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.504203 (E_RNA) where: Base-Base interactions energy: -481.818 where: short stacking energy: -209.939 Base-Backbone interact. energy: -0.617 local terms energy: -221.068357 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -682.724420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.724420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.440510 (E_RNA) where: Base-Base interactions energy: -465.347 where: short stacking energy: -224.193 Base-Backbone interact. energy: -1.338 local terms energy: -218.756399 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -672.440700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.440700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.704641 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -208.347 Base-Backbone interact. energy: -0.016 local terms energy: -214.278147 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -62.921 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -634.514339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.514339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.051196 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -204.504 Base-Backbone interact. energy: -0.531 local terms energy: -191.973707 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -57.732 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -641.698209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.698209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.976847 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.439 local terms energy: -212.234524 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -584.479004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017259 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.825 local terms energy: -183.090666 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 1.538 (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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -589.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825665 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.776 local terms energy: -171.437905 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -37.669 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -574.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423995 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -173.049 Base-Backbone interact. energy: 0.176 local terms energy: -175.057864 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -740.407312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.407312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.764048 (E_RNA) where: Base-Base interactions energy: -504.477 where: short stacking energy: -230.123 Base-Backbone interact. energy: -0.298 local terms energy: -235.989551 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -59.853 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -718.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.499053 (E_RNA) where: Base-Base interactions energy: -495.082 where: short stacking energy: -231.039 Base-Backbone interact. energy: -0.056 local terms energy: -224.361625 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -703.169979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.473884 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.804 local terms energy: -207.476217 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -688.764349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.764349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.043109 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -226.127 Base-Backbone interact. energy: 1.170 local terms energy: -214.663802 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -661.869429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.869429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.701606 (E_RNA) where: Base-Base interactions energy: -455.727 where: short stacking energy: -209.845 Base-Backbone interact. energy: 0.096 local terms energy: -207.070101 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -60.209 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -623.801232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.801232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.046303 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -203.524 Base-Backbone interact. energy: -0.027 local terms energy: -189.234076 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -59.384 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -624.608601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.608601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.845242 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -201.007 Base-Backbone interact. energy: -0.269 local terms energy: -186.248454 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -585.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966930 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -185.042 Base-Backbone interact. energy: -1.982 local terms energy: -177.165130 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 3.272 (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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -595.945207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543457 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -176.781 Base-Backbone interact. energy: 1.487 local terms energy: -182.087624 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -55.771 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -531.642101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778976 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -163.714 Base-Backbone interact. energy: 3.234 local terms energy: -169.097432 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -40.473 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -748.006994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.006994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.202152 (E_RNA) where: Base-Base interactions energy: -521.740 where: short stacking energy: -235.516 Base-Backbone interact. energy: -0.025 local terms energy: -226.437040 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -64.259 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -715.460714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.460714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.079395 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -235.273 Base-Backbone interact. energy: -0.647 local terms energy: -225.127162 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -66.707 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -714.245995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.245995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.402175 (E_RNA) where: Base-Base interactions energy: -491.088 where: short stacking energy: -200.534 Base-Backbone interact. energy: -0.447 local terms energy: -222.867772 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -62.994 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -683.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.184426 (E_RNA) where: Base-Base interactions energy: -458.076 where: short stacking energy: -209.401 Base-Backbone interact. energy: -1.479 local terms energy: -224.628769 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -63.684 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -667.692084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.692084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.628831 (E_RNA) where: Base-Base interactions energy: -458.278 where: short stacking energy: -206.972 Base-Backbone interact. energy: -0.625 local terms energy: -209.725688 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -644.228938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.228938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.820482 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -197.991 Base-Backbone interact. energy: -0.383 local terms energy: -201.732174 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -622.531859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.531859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.807621 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -189.299 Base-Backbone interact. energy: 1.399 local terms energy: -180.208723 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.389 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -617.381744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.381744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.034600 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -218.389 Base-Backbone interact. energy: 0.100 local terms energy: -177.758981 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -58.125 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -603.001279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597931 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -179.896 Base-Backbone interact. energy: -0.729 local terms energy: -172.910993 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.759 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: 276 Temperature: 1.350000 Total energy: -556.114258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626692 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -164.510 Base-Backbone interact. energy: 3.183 local terms energy: -168.451092 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 1.512 (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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -747.352001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.352001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.505334 (E_RNA) where: Base-Base interactions energy: -513.207 where: short stacking energy: -230.462 Base-Backbone interact. energy: -0.117 local terms energy: -234.180537 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -63.917 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -725.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.164076 (E_RNA) where: Base-Base interactions energy: -507.274 where: short stacking energy: -234.587 Base-Backbone interact. energy: -0.051 local terms energy: -218.839163 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -695.592101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.592101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.817336 (E_RNA) where: Base-Base interactions energy: -490.464 where: short stacking energy: -225.165 Base-Backbone interact. energy: -0.195 local terms energy: -205.158678 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -686.219192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.219192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.418606 (E_RNA) where: Base-Base interactions energy: -475.905 where: short stacking energy: -224.000 Base-Backbone interact. energy: -0.195 local terms energy: -211.319047 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -681.887968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.887968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.425237 (E_RNA) where: Base-Base interactions energy: -464.184 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.264 local terms energy: -217.977584 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -61.939 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -631.040351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.067977 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -194.177 Base-Backbone interact. energy: -1.201 local terms energy: -190.662822 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -622.679298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.679298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.921685 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -200.895 Base-Backbone interact. energy: -0.019 local terms energy: -187.294510 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -60.214 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -618.334417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.334417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.371050 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.357 local terms energy: -185.739695 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -56.788 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: 277 Temperature: 1.300000 Total energy: -583.814316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197618 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.043 local terms energy: -178.289390 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -557.130657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904936 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.414 local terms energy: -164.329813 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -733.392167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.392167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.534141 (E_RNA) where: Base-Base interactions energy: -504.767 where: short stacking energy: -238.296 Base-Backbone interact. energy: -0.963 local terms energy: -227.803702 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -720.976958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.976958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.737539 (E_RNA) where: Base-Base interactions energy: -500.239 where: short stacking energy: -229.359 Base-Backbone interact. energy: -0.530 local terms energy: -220.968137 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -61.646 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -704.620768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.620768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.854247 (E_RNA) where: Base-Base interactions energy: -488.688 where: short stacking energy: -214.335 Base-Backbone interact. energy: -0.115 local terms energy: -216.050588 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -691.110923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.110923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.721578 (E_RNA) where: Base-Base interactions energy: -465.599 where: short stacking energy: -222.359 Base-Backbone interact. energy: -0.931 local terms energy: -225.191261 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -665.326825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.326825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.727220 (E_RNA) where: Base-Base interactions energy: -464.290 where: short stacking energy: -209.583 Base-Backbone interact. energy: -0.465 local terms energy: -200.971931 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -55.597 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -652.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.620893 (E_RNA) where: Base-Base interactions energy: -449.628 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.028 local terms energy: -202.964841 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -57.830 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: 278 Temperature: 1.200000 Total energy: -655.898597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.898597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.268583 (E_RNA) where: Base-Base interactions energy: -459.975 where: short stacking energy: -214.391 Base-Backbone interact. energy: -0.905 local terms energy: -195.388405 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -642.533457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.533457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.711158 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -203.258 Base-Backbone interact. energy: -0.220 local terms energy: -199.103521 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -595.446079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256709 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.945 local terms energy: -189.594824 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -528.309359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.309359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394659 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.264 local terms energy: -157.945441 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.526 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: 279 Temperature: 0.900000 Total energy: -734.721618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.721618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.925412 (E_RNA) where: Base-Base interactions energy: -501.290 where: short stacking energy: -236.157 Base-Backbone interact. energy: 0.920 local terms energy: -234.555101 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -67.475 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: 279 Temperature: 0.950000 Total energy: -725.483769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.483769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.024737 (E_RNA) where: Base-Base interactions energy: -499.902 where: short stacking energy: -221.157 Base-Backbone interact. energy: -1.248 local terms energy: -224.875171 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -64.367 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -702.820815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.820815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.193684 (E_RNA) where: Base-Base interactions energy: -489.043 where: short stacking energy: -225.912 Base-Backbone interact. energy: -0.868 local terms energy: -213.283160 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -683.500213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.500213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.303498 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -212.533 Base-Backbone interact. energy: 1.541 local terms energy: -212.292770 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -58.116 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -665.343140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.343140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.602928 (E_RNA) where: Base-Base interactions energy: -464.572 where: short stacking energy: -214.066 Base-Backbone interact. energy: -0.255 local terms energy: -200.776305 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -649.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.235687 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -200.434 Base-Backbone interact. energy: 1.034 local terms energy: -209.577480 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -646.268032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.268032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.310656 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -191.829 Base-Backbone interact. energy: -0.135 local terms energy: -203.830537 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -632.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207912 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -197.984 Base-Backbone interact. energy: -0.953 local terms energy: -196.168032 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -608.916952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.916952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.485386 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -190.777 Base-Backbone interact. energy: 0.330 local terms energy: -178.662215 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -545.341598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.341598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095148 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -167.024 Base-Backbone interact. energy: 0.963 local terms energy: -163.065168 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -720.666363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.666363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.833305 (E_RNA) where: Base-Base interactions energy: -512.249 where: short stacking energy: -219.859 Base-Backbone interact. energy: -0.808 local terms energy: -207.776037 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -57.067 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: 280 Temperature: 0.950000 Total energy: -710.256396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.256396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.536839 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -228.355 Base-Backbone interact. energy: 0.055 local terms energy: -215.102529 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -700.416126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.416126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.895511 (E_RNA) where: Base-Base interactions energy: -485.504 where: short stacking energy: -224.938 Base-Backbone interact. energy: -0.126 local terms energy: -215.265202 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -65.094 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -682.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.516494 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -215.466 Base-Backbone interact. energy: -0.029 local terms energy: -202.882704 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -57.868 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -646.164312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.164312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.792297 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -192.078 Base-Backbone interact. energy: 0.913 local terms energy: -215.172657 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -635.462154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.462154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.940259 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -195.189 Base-Backbone interact. energy: -0.203 local terms energy: -195.613181 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -629.058379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.058379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.364422 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -192.769 Base-Backbone interact. energy: -0.141 local terms energy: -196.903825 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -615.663040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.663040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.241217 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -180.348 Base-Backbone interact. energy: -2.282 local terms energy: -183.123521 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -599.886677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319009 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -189.061 Base-Backbone interact. energy: -0.150 local terms energy: -170.083538 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -55.555 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -585.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623160 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -170.811 Base-Backbone interact. energy: 2.897 local terms energy: -201.749579 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 1.066 (S_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: 281 Temperature: 0.900000 Total energy: -726.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.248293 (E_RNA) where: Base-Base interactions energy: -508.434 where: short stacking energy: -219.980 Base-Backbone interact. energy: -1.117 local terms energy: -217.697141 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -716.287311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.287311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.533988 (E_RNA) where: Base-Base interactions energy: -490.555 where: short stacking energy: -226.820 Base-Backbone interact. energy: -0.183 local terms energy: -225.795416 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -64.785 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -701.644724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.644724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.257221 (E_RNA) where: Base-Base interactions energy: -480.792 where: short stacking energy: -220.521 Base-Backbone interact. energy: -0.383 local terms energy: -221.082264 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -61.585 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -692.263446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.263446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.428682 (E_RNA) where: Base-Base interactions energy: -471.181 where: short stacking energy: -203.934 Base-Backbone interact. energy: -1.060 local terms energy: -220.187850 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -61.157 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -685.325175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.325175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.790826 (E_RNA) where: Base-Base interactions energy: -473.792 where: short stacking energy: -218.533 Base-Backbone interact. energy: -1.976 local terms energy: -210.022293 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -639.990454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.990454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.307534 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -190.578 Base-Backbone interact. energy: -0.276 local terms energy: -200.413320 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -617.205556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.205556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.319911 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -187.702 Base-Backbone interact. energy: -1.136 local terms energy: -177.517570 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -624.644056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.644056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.406749 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -209.709 Base-Backbone interact. energy: -0.147 local terms energy: -206.735995 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -614.624913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.624913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.115482 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -190.387 Base-Backbone interact. energy: -1.164 local terms energy: -183.580832 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -562.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.298931 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.549 local terms energy: -158.651692 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -727.134601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.134601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.296263 (E_RNA) where: Base-Base interactions energy: -517.148 where: short stacking energy: -216.615 Base-Backbone interact. energy: 0.865 local terms energy: -211.013197 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -59.606 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -710.570735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.570735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.921094 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -222.807 Base-Backbone interact. energy: 0.003 local terms energy: -215.101235 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -66.051 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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -718.678665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.678665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.097763 (E_RNA) where: Base-Base interactions energy: -498.976 where: short stacking energy: -231.614 Base-Backbone interact. energy: -0.983 local terms energy: -219.139462 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -670.057908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.057908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.406522 (E_RNA) where: Base-Base interactions energy: -461.121 where: short stacking energy: -204.481 Base-Backbone interact. energy: -0.313 local terms energy: -208.973035 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -59.735 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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -671.881559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.881559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.667336 (E_RNA) where: Base-Base interactions energy: -459.352 where: short stacking energy: -216.109 Base-Backbone interact. energy: -0.404 local terms energy: -212.911288 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -641.340048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.340048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.477847 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -202.493 Base-Backbone interact. energy: -0.020 local terms energy: -197.069605 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -58.423 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -635.377157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.377157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.651950 (E_RNA) where: Base-Base interactions energy: -457.120 where: short stacking energy: -202.559 Base-Backbone interact. energy: 2.340 local terms energy: -180.872550 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -620.141290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.141290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.967786 (E_RNA) where: Base-Base interactions energy: -448.274 where: short stacking energy: -190.521 Base-Backbone interact. energy: 1.089 local terms energy: -173.783294 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -53.489 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -581.162935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122427 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -183.366 Base-Backbone interact. energy: -0.045 local terms energy: -190.385856 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -590.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073013 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -184.076 Base-Backbone interact. energy: 0.737 local terms energy: -181.478539 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -734.507995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.507995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.811072 (E_RNA) where: Base-Base interactions energy: -511.716 where: short stacking energy: -230.680 Base-Backbone interact. energy: -1.307 local terms energy: -221.788914 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -60.039 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -715.821373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.821373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.955876 (E_RNA) where: Base-Base interactions energy: -485.512 where: short stacking energy: -227.078 Base-Backbone interact. energy: 0.230 local terms energy: -230.673580 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -698.239095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.239095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.641745 (E_RNA) where: Base-Base interactions energy: -486.122 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.324 local terms energy: -212.195973 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -676.169884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.169884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.489384 (E_RNA) where: Base-Base interactions energy: -472.938 where: short stacking energy: -205.274 Base-Backbone interact. energy: -0.725 local terms energy: -203.826632 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -59.633 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -669.432920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.432920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.055057 (E_RNA) where: Base-Base interactions energy: -457.879 where: short stacking energy: -206.232 Base-Backbone interact. energy: 0.304 local terms energy: -212.479668 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -650.216913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.216913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.004099 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -206.633 Base-Backbone interact. energy: -0.440 local terms energy: -207.449875 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -58.816 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -611.999266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240157 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -189.217 Base-Backbone interact. energy: -0.324 local terms energy: -188.325410 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -52.066 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -607.364776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.364776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154291 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -195.610 Base-Backbone interact. energy: 0.485 local terms energy: -183.626814 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -58.085 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -582.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610308 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -173.664 Base-Backbone interact. energy: -1.211 local terms energy: -188.150993 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -580.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592018 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -180.998 Base-Backbone interact. energy: -1.357 local terms energy: -176.144923 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -740.512025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.512025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.646024 (E_RNA) where: Base-Base interactions energy: -522.897 where: short stacking energy: -223.162 Base-Backbone interact. energy: -0.275 local terms energy: -217.474111 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -58.474 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -710.900701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.900701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.236040 (E_RNA) where: Base-Base interactions energy: -485.226 where: short stacking energy: -223.737 Base-Backbone interact. energy: -0.116 local terms energy: -225.894027 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -62.906 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -695.563147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.563147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.821979 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -224.128 Base-Backbone interact. energy: -0.699 local terms energy: -220.892561 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -59.057 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: 284 Temperature: 1.050000 Total energy: -697.617974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.617974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.013335 (E_RNA) where: Base-Base interactions energy: -480.121 where: short stacking energy: -218.200 Base-Backbone interact. energy: -0.306 local terms energy: -217.586039 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -60.220 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -662.281111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.281111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.877674 (E_RNA) where: Base-Base interactions energy: -459.116 where: short stacking energy: -203.286 Base-Backbone interact. energy: 0.579 local terms energy: -204.340587 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -643.459519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.459519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.183353 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -198.880 Base-Backbone interact. energy: -0.800 local terms energy: -204.534262 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.288 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -623.566628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.566628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.195857 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -198.204 Base-Backbone interact. energy: -0.086 local terms energy: -192.646251 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -56.957 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: 284 Temperature: 1.250000 Total energy: -571.680495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935710 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.808 local terms energy: -188.653974 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -607.344555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196548 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -178.913 Base-Backbone interact. energy: 0.221 local terms energy: -201.118634 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -554.190116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585388 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.325 local terms energy: -183.441631 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -39.122 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -734.512870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.725886 (E_RNA) where: Base-Base interactions energy: -499.128 where: short stacking energy: -212.587 Base-Backbone interact. energy: -0.619 local terms energy: -234.978502 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -730.430422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.430422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.216963 (E_RNA) where: Base-Base interactions energy: -493.953 where: short stacking energy: -231.368 Base-Backbone interact. energy: -0.461 local terms energy: -236.802262 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -69.098 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -701.384809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.012224 (E_RNA) where: Base-Base interactions energy: -475.390 where: short stacking energy: -219.935 Base-Backbone interact. energy: -1.731 local terms energy: -224.891248 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -674.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.275008 (E_RNA) where: Base-Base interactions energy: -458.615 where: short stacking energy: -195.315 Base-Backbone interact. energy: -0.061 local terms energy: -216.599704 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -57.880 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: 285 Temperature: 1.100000 Total energy: -667.523935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.523935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.668995 (E_RNA) where: Base-Base interactions energy: -464.265 where: short stacking energy: -211.068 Base-Backbone interact. energy: -0.536 local terms energy: -202.868225 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -641.157871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.157871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.010961 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -198.324 Base-Backbone interact. energy: 0.368 local terms energy: -223.170298 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -62.122 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -644.369944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.369944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.834674 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -179.081 Base-Backbone interact. energy: -1.422 local terms energy: -217.914061 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -630.230557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.230557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.647906 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -192.391 Base-Backbone interact. energy: -2.279 local terms energy: -201.592850 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -561.485608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128187 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -173.395 Base-Backbone interact. energy: 0.108 local terms energy: -178.017555 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.852 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -552.544823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509133 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.866 local terms energy: -167.200072 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -41.244 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -738.741839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.741839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.777023 (E_RNA) where: Base-Base interactions energy: -514.483 where: short stacking energy: -218.298 Base-Backbone interact. energy: -0.743 local terms energy: -223.551277 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -63.327 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -714.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.704543 (E_RNA) where: Base-Base interactions energy: -482.443 where: short stacking energy: -231.145 Base-Backbone interact. energy: -1.107 local terms energy: -231.154257 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -709.588252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.588252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.094903 (E_RNA) where: Base-Base interactions energy: -498.068 where: short stacking energy: -233.635 Base-Backbone interact. energy: -0.145 local terms energy: -211.882427 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -64.787 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -684.173564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.173564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.278940 (E_RNA) where: Base-Base interactions energy: -475.451 where: short stacking energy: -220.161 Base-Backbone interact. energy: -1.390 local terms energy: -207.437854 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -682.270911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.270911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.615815 (E_RNA) where: Base-Base interactions energy: -466.986 where: short stacking energy: -216.048 Base-Backbone interact. energy: -0.934 local terms energy: -214.695978 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -65.528 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -630.596751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.596751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.246539 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -195.878 Base-Backbone interact. energy: -0.469 local terms energy: -211.706622 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -60.387 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -601.479080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252743 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -179.632 Base-Backbone interact. energy: 0.284 local terms energy: -181.753042 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.081 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -624.313688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.855058 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -205.866 Base-Backbone interact. energy: -0.322 local terms energy: -197.196939 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -562.496896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305363 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -169.722 Base-Backbone interact. energy: -1.025 local terms energy: -168.757192 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -543.114265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081859 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.955 local terms energy: -167.017247 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -736.866180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.866180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.037287 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -212.812 Base-Backbone interact. energy: -1.879 local terms energy: -233.676137 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -726.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.492430 (E_RNA) where: Base-Base interactions energy: -493.420 where: short stacking energy: -234.755 Base-Backbone interact. energy: -0.500 local terms energy: -232.573030 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -71.194 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -691.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349054 (E_RNA) where: Base-Base interactions energy: -465.513 where: short stacking energy: -209.375 Base-Backbone interact. energy: -1.084 local terms energy: -224.752203 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -681.878845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.878845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.193595 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -219.782 Base-Backbone interact. energy: -2.392 local terms energy: -207.624852 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -63.479 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -665.602358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.602358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.013623 (E_RNA) where: Base-Base interactions energy: -451.567 where: short stacking energy: -212.186 Base-Backbone interact. energy: -0.208 local terms energy: -214.238932 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -651.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.129296 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -196.659 Base-Backbone interact. energy: -0.475 local terms energy: -207.193808 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -59.899 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: 287 Temperature: 1.200000 Total energy: -626.250132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.250132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.594575 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.007 local terms energy: -199.325833 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -600.549689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007593 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -183.674 Base-Backbone interact. energy: -2.334 local terms energy: -185.485682 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -56.373 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -559.880553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672893 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -162.063 Base-Backbone interact. energy: 0.438 local terms energy: -161.550328 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -549.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572386 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.195 local terms energy: -171.315838 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.203 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -739.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.183512 (E_RNA) where: Base-Base interactions energy: -505.668 where: short stacking energy: -223.944 Base-Backbone interact. energy: -0.640 local terms energy: -233.876075 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -715.503671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.503671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.825746 (E_RNA) where: Base-Base interactions energy: -487.538 where: short stacking energy: -218.705 Base-Backbone interact. energy: -0.639 local terms energy: -227.648033 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -62.097 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -697.961821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.961821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.233130 (E_RNA) where: Base-Base interactions energy: -473.949 where: short stacking energy: -210.418 Base-Backbone interact. energy: -0.059 local terms energy: -224.225517 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -678.090771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.090771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.603374 (E_RNA) where: Base-Base interactions energy: -477.803 where: short stacking energy: -214.961 Base-Backbone interact. energy: -0.674 local terms energy: -200.126853 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -653.573623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.573623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.904842 (E_RNA) where: Base-Base interactions energy: -448.356 where: short stacking energy: -209.868 Base-Backbone interact. energy: -0.716 local terms energy: -204.832663 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -654.519899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.519899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.883655 (E_RNA) where: Base-Base interactions energy: -458.535 where: short stacking energy: -209.075 Base-Backbone interact. energy: -1.038 local terms energy: -195.310760 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -52.665 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -645.686962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.686962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.151496 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -210.620 Base-Backbone interact. energy: -0.508 local terms energy: -211.265172 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -66.933 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -578.704166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294912 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.538 local terms energy: -208.089774 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -51.444 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -570.498277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322832 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -163.592 Base-Backbone interact. energy: 0.332 local terms energy: -178.992087 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -564.148576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496008 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.202 local terms energy: -164.169962 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -741.110331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.110331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.505484 (E_RNA) where: Base-Base interactions energy: -513.253 where: short stacking energy: -227.855 Base-Backbone interact. energy: 0.242 local terms energy: -228.494517 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -723.295990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.295990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.871042 (E_RNA) where: Base-Base interactions energy: -492.362 where: short stacking energy: -241.568 Base-Backbone interact. energy: -0.274 local terms energy: -231.235016 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -707.827601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.827601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.569547 (E_RNA) where: Base-Base interactions energy: -491.729 where: short stacking energy: -237.147 Base-Backbone interact. energy: -1.161 local terms energy: -215.679701 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -669.602063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.018914 (E_RNA) where: Base-Base interactions energy: -463.550 where: short stacking energy: -202.278 Base-Backbone interact. energy: -0.341 local terms energy: -206.127702 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -55.941 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -653.581641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.581641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.265643 (E_RNA) where: Base-Base interactions energy: -454.012 where: short stacking energy: -198.320 Base-Backbone interact. energy: -0.154 local terms energy: -200.100196 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -59.387 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -656.807020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.807020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.152898 (E_RNA) where: Base-Base interactions energy: -454.144 where: short stacking energy: -211.496 Base-Backbone interact. energy: -1.233 local terms energy: -201.775754 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -56.241 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -629.982777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.982777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.775067 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -197.127 Base-Backbone interact. energy: -1.087 local terms energy: -191.281019 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -577.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786963 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.853 local terms energy: -193.687077 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -52.161 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -583.609913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285705 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -173.489 Base-Backbone interact. energy: -1.237 local terms energy: -190.181530 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -572.529261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095668 (E_RNA) where: Base-Base interactions energy: -398.459 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.209 local terms energy: -175.428228 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -724.241719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.241719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.510188 (E_RNA) where: Base-Base interactions energy: -515.520 where: short stacking energy: -216.194 Base-Backbone interact. energy: 0.741 local terms energy: -209.731228 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -715.557008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.557008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.909695 (E_RNA) where: Base-Base interactions energy: -488.728 where: short stacking energy: -224.876 Base-Backbone interact. energy: -0.121 local terms energy: -227.061258 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -62.750 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -703.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.101554 (E_RNA) where: Base-Base interactions energy: -483.509 where: short stacking energy: -230.466 Base-Backbone interact. energy: 0.264 local terms energy: -220.855926 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -65.584 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -670.924526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.924526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.236578 (E_RNA) where: Base-Base interactions energy: -461.738 where: short stacking energy: -208.840 Base-Backbone interact. energy: -0.259 local terms energy: -209.239600 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -62.278 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -639.344227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.344227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.591498 (E_RNA) where: Base-Base interactions energy: -453.266 where: short stacking energy: -195.175 Base-Backbone interact. energy: -0.147 local terms energy: -186.178724 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -640.588167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.588167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.075944 (E_RNA) where: Base-Base interactions energy: -448.197 where: short stacking energy: -200.875 Base-Backbone interact. energy: 0.592 local terms energy: -193.471038 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -59.798 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: 290 Temperature: 1.200000 Total energy: -638.710966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.710966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.563565 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -196.877 Base-Backbone interact. energy: -0.429 local terms energy: -215.720457 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -595.214868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498592 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -172.665 Base-Backbone interact. energy: -1.191 local terms energy: -186.299358 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -571.875359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623362 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -178.749 Base-Backbone interact. energy: -0.117 local terms energy: -164.900953 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -602.705123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590559 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -189.934 Base-Backbone interact. energy: 0.229 local terms energy: -197.747055 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -730.057286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.057286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.399482 (E_RNA) where: Base-Base interactions energy: -498.494 where: short stacking energy: -221.972 Base-Backbone interact. energy: -0.545 local terms energy: -231.360517 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -719.864845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.864845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.959049 (E_RNA) where: Base-Base interactions energy: -487.730 where: short stacking energy: -231.575 Base-Backbone interact. energy: -0.012 local terms energy: -232.216947 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -689.409174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.409174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.525769 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -219.891 Base-Backbone interact. energy: 1.821 local terms energy: -214.179617 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -655.064599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.064599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.482172 (E_RNA) where: Base-Base interactions energy: -447.953 where: short stacking energy: -203.935 Base-Backbone interact. energy: -1.697 local terms energy: -205.832175 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -61.191 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -645.325370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.325370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900393 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -196.122 Base-Backbone interact. energy: -0.552 local terms energy: -213.402697 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -56.126 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -645.002885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.002885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.299822 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -190.707 Base-Backbone interact. energy: 0.022 local terms energy: -202.359879 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -603.268821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746677 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -191.292 Base-Backbone interact. energy: -0.986 local terms energy: -166.746222 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -594.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483489 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -183.082 Base-Backbone interact. energy: -0.772 local terms energy: -189.286444 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -53.271 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -567.901223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252242 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -166.685 Base-Backbone interact. energy: 3.273 local terms energy: -191.366845 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -573.932971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878694 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -183.203 Base-Backbone interact. energy: -0.049 local terms energy: -169.739878 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.203 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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -736.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.880547 (E_RNA) where: Base-Base interactions energy: -508.154 where: short stacking energy: -228.741 Base-Backbone interact. energy: 0.492 local terms energy: -229.218744 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -62.736 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: 292 Temperature: 0.950000 Total energy: -711.766559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.766559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092037 (E_RNA) where: Base-Base interactions energy: -495.855 where: short stacking energy: -227.451 Base-Backbone interact. energy: -0.148 local terms energy: -216.089716 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -66.286 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -686.808416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.265406 (E_RNA) where: Base-Base interactions energy: -480.695 where: short stacking energy: -215.859 Base-Backbone interact. energy: -0.009 local terms energy: -206.561335 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -62.098 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -701.509221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.815035 (E_RNA) where: Base-Base interactions energy: -475.114 where: short stacking energy: -224.954 Base-Backbone interact. energy: -0.483 local terms energy: -226.217620 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -664.162829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.162829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.647298 (E_RNA) where: Base-Base interactions energy: -452.486 where: short stacking energy: -213.353 Base-Backbone interact. energy: -1.353 local terms energy: -210.808659 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -57.663 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: 292 Temperature: 1.150000 Total energy: -637.625044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.625044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.021949 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -193.591 Base-Backbone interact. energy: -0.852 local terms energy: -192.857614 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -630.498075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.498075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.022405 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -181.451 Base-Backbone interact. energy: -0.957 local terms energy: -211.917116 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -57.849 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -604.195398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642424 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -181.330 Base-Backbone interact. energy: 0.189 local terms energy: -191.458283 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.765 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -590.242737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552097 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -185.416 Base-Backbone interact. energy: -1.176 local terms energy: -177.991822 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -579.317413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714644 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.206 local terms energy: -173.942278 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.082 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -733.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.416549 (E_RNA) where: Base-Base interactions energy: -520.458 where: short stacking energy: -225.178 Base-Backbone interact. energy: -0.235 local terms energy: -212.723825 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -703.237105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.237105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.100327 (E_RNA) where: Base-Base interactions energy: -495.666 where: short stacking energy: -226.579 Base-Backbone interact. energy: -0.019 local terms energy: -208.415240 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -56.512 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -692.699735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.884989 (E_RNA) where: Base-Base interactions energy: -473.502 where: short stacking energy: -218.677 Base-Backbone interact. energy: -0.153 local terms energy: -219.229542 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -64.295 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -689.936915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.936915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.033953 (E_RNA) where: Base-Base interactions energy: -466.720 where: short stacking energy: -215.870 Base-Backbone interact. energy: -0.604 local terms energy: -222.709264 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -69.485 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -645.756123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.756123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.284889 (E_RNA) where: Base-Base interactions energy: -450.398 where: short stacking energy: -196.649 Base-Backbone interact. energy: -0.563 local terms energy: -195.324033 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -671.098603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.098603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.588852 (E_RNA) where: Base-Base interactions energy: -469.583 where: short stacking energy: -228.957 Base-Backbone interact. energy: -0.057 local terms energy: -201.948088 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -610.648180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.389700 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -186.745 Base-Backbone interact. energy: 0.500 local terms energy: -184.553214 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.787 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -623.193727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.193727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.412718 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -189.887 Base-Backbone interact. energy: -0.119 local terms energy: -203.486687 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -556.329426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188131 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.274 local terms energy: -178.994907 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -41.747 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -570.493999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595858 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -186.874 Base-Backbone interact. energy: -0.128 local terms energy: -157.428642 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -45.032 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -716.913690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.913690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.376785 (E_RNA) where: Base-Base interactions energy: -487.778 where: short stacking energy: -226.286 Base-Backbone interact. energy: -0.472 local terms energy: -229.127002 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -63.084 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -714.849149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.849149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.237425 (E_RNA) where: Base-Base interactions energy: -497.877 where: short stacking energy: -207.787 Base-Backbone interact. energy: -0.597 local terms energy: -216.763447 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -60.522 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -701.725907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.241129 (E_RNA) where: Base-Base interactions energy: -473.824 where: short stacking energy: -221.426 Base-Backbone interact. energy: -2.249 local terms energy: -226.168471 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -65.977 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -677.920695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.920695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.440894 (E_RNA) where: Base-Base interactions energy: -461.536 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.018 local terms energy: -216.887327 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -668.692901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.692901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.378850 (E_RNA) where: Base-Base interactions energy: -464.405 where: short stacking energy: -203.800 Base-Backbone interact. energy: 0.762 local terms energy: -205.736283 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -55.648 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -654.260773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.260773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.971291 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -198.757 Base-Backbone interact. energy: -0.134 local terms energy: -203.645720 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -60.636 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -629.273402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.273402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.497615 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -196.675 Base-Backbone interact. energy: -0.562 local terms energy: -182.179832 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -56.534 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -612.372309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.372309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.417433 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -189.901 Base-Backbone interact. energy: -0.276 local terms energy: -196.787119 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -55.760 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -553.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074037 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.741 local terms energy: -186.513783 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 2.597 (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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -530.522567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.522567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541626 (E_RNA) where: Base-Base interactions energy: -354.222 where: short stacking energy: -147.775 Base-Backbone interact. energy: -1.103 local terms energy: -176.216565 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -686.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.557103 (E_RNA) where: Base-Base interactions energy: -471.490 where: short stacking energy: -219.868 Base-Backbone interact. energy: -0.596 local terms energy: -214.471853 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -57.982 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -704.646001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.646001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.290763 (E_RNA) where: Base-Base interactions energy: -502.838 where: short stacking energy: -212.417 Base-Backbone interact. energy: -0.181 local terms energy: -202.272047 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -54.465 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -710.230057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.309047 (E_RNA) where: Base-Base interactions energy: -490.572 where: short stacking energy: -236.978 Base-Backbone interact. energy: 3.721 local terms energy: -223.458521 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -693.877621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.877621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.483344 (E_RNA) where: Base-Base interactions energy: -479.964 where: short stacking energy: -214.232 Base-Backbone interact. energy: -1.109 local terms energy: -213.410927 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -68.013 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -661.239314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.239314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.523176 (E_RNA) where: Base-Base interactions energy: -456.141 where: short stacking energy: -201.879 Base-Backbone interact. energy: -0.054 local terms energy: -205.327922 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -59.421 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: 295 Temperature: 1.150000 Total energy: -632.634107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.634107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.198822 (E_RNA) where: Base-Base interactions energy: -453.177 where: short stacking energy: -197.493 Base-Backbone interact. energy: 0.277 local terms energy: -180.298778 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -624.692645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.692645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.344196 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -188.113 Base-Backbone interact. energy: -1.151 local terms energy: -189.814052 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -601.361375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488442 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -172.472 Base-Backbone interact. energy: 1.399 local terms energy: -185.514367 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -588.062500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250713 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.393 local terms energy: -189.898546 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -50.940 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -543.441625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.441625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913950 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -162.793 Base-Backbone interact. energy: 0.098 local terms energy: -168.566344 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -724.624680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.624680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.897598 (E_RNA) where: Base-Base interactions energy: -503.909 where: short stacking energy: -241.458 Base-Backbone interact. energy: 0.391 local terms energy: -221.379424 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -59.792 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: 296 Temperature: 0.950000 Total energy: -689.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.638648 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -221.222 Base-Backbone interact. energy: 0.467 local terms energy: -215.752980 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -716.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.674419 (E_RNA) where: Base-Base interactions energy: -486.226 where: short stacking energy: -232.826 Base-Backbone interact. energy: 1.013 local terms energy: -231.461233 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -64.357 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -689.030918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.030918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.505683 (E_RNA) where: Base-Base interactions energy: -467.440 where: short stacking energy: -211.558 Base-Backbone interact. energy: -0.235 local terms energy: -221.830277 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -666.899145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.899145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.512081 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -210.746 Base-Backbone interact. energy: -0.535 local terms energy: -207.737689 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -64.467 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -646.261762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.261762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.854685 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -201.374 Base-Backbone interact. energy: -0.304 local terms energy: -199.646242 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -633.766335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.766335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.361360 (E_RNA) where: Base-Base interactions energy: -440.982 where: short stacking energy: -198.357 Base-Backbone interact. energy: -0.830 local terms energy: -192.549332 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -604.192412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892737 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -183.407 Base-Backbone interact. energy: 2.023 local terms energy: -180.544451 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -566.978447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986339 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -177.678 Base-Backbone interact. energy: 3.227 local terms energy: -175.389104 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -42.815 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -556.623305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760297 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -159.931 Base-Backbone interact. energy: 0.235 local terms energy: -180.635289 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -45.812 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -726.246883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.246883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.362351 (E_RNA) where: Base-Base interactions energy: -501.017 where: short stacking energy: -229.277 Base-Backbone interact. energy: -0.642 local terms energy: -224.703152 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -65.253 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -739.343393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.343393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.803209 (E_RNA) where: Base-Base interactions energy: -500.810 where: short stacking energy: -250.062 Base-Backbone interact. energy: -0.131 local terms energy: -238.862566 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -707.520079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.520079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.684487 (E_RNA) where: Base-Base interactions energy: -486.782 where: short stacking energy: -222.304 Base-Backbone interact. energy: -1.610 local terms energy: -219.292086 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -673.447375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.447375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.063005 (E_RNA) where: Base-Base interactions energy: -461.826 where: short stacking energy: -212.312 Base-Backbone interact. energy: -0.265 local terms energy: -211.971909 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -56.267 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: 297 Temperature: 1.100000 Total energy: -673.457050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.457050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.881633 (E_RNA) where: Base-Base interactions energy: -458.106 where: short stacking energy: -209.807 Base-Backbone interact. energy: 2.996 local terms energy: -218.772011 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -66.080 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -632.786172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.786172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853180 (E_RNA) where: Base-Base interactions energy: -445.906 where: short stacking energy: -182.236 Base-Backbone interact. energy: 0.020 local terms energy: -187.967055 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -55.047 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -626.835440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.835440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.328474 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -182.924 Base-Backbone interact. energy: 0.942 local terms energy: -202.449925 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -584.265640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100674 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.438 local terms energy: -172.910036 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -45.948 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -588.840759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390425 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.510 local terms energy: -187.875435 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -589.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316382 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -181.775 Base-Backbone interact. energy: -0.254 local terms energy: -181.510011 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -53.170 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -715.896444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.896444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.141168 (E_RNA) where: Base-Base interactions energy: -501.518 where: short stacking energy: -222.437 Base-Backbone interact. energy: -0.031 local terms energy: -214.592100 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -60.042 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -716.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.225993 (E_RNA) where: Base-Base interactions energy: -490.001 where: short stacking energy: -236.325 Base-Backbone interact. energy: 0.031 local terms energy: -227.255861 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -67.937 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -688.212063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.212063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.582474 (E_RNA) where: Base-Base interactions energy: -474.196 where: short stacking energy: -220.957 Base-Backbone interact. energy: -1.078 local terms energy: -213.307858 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -67.862 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -691.152161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.152161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.386041 (E_RNA) where: Base-Base interactions energy: -474.703 where: short stacking energy: -217.054 Base-Backbone interact. energy: -0.850 local terms energy: -215.833390 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -669.719647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.040338 (E_RNA) where: Base-Base interactions energy: -452.324 where: short stacking energy: -214.220 Base-Backbone interact. energy: -1.215 local terms energy: -216.501556 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -66.559 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -645.295843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.295843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.409986 (E_RNA) where: Base-Base interactions energy: -451.579 where: short stacking energy: -207.733 Base-Backbone interact. energy: -0.067 local terms energy: -193.763775 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -59.473 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -625.861364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.861364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.417789 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -182.491 Base-Backbone interact. energy: -0.860 local terms energy: -206.371655 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -47.521 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -605.339425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.339425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.299641 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -192.873 Base-Backbone interact. energy: 1.468 local terms energy: -184.806490 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -54.145 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -589.005527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450391 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -181.024 Base-Backbone interact. energy: -0.149 local terms energy: -177.849071 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -578.316932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.316932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255529 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -180.643 Base-Backbone interact. energy: -0.158 local terms energy: -182.112520 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -45.263 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: 299 Temperature: 0.900000 Total energy: -732.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.973704 (E_RNA) where: Base-Base interactions energy: -499.768 where: short stacking energy: -223.561 Base-Backbone interact. energy: -0.288 local terms energy: -232.917777 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -61.452 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -708.863117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.863117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.020509 (E_RNA) where: Base-Base interactions energy: -481.606 where: short stacking energy: -228.767 Base-Backbone interact. energy: 0.351 local terms energy: -227.765544 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -692.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.507855 (E_RNA) where: Base-Base interactions energy: -478.686 where: short stacking energy: -222.466 Base-Backbone interact. energy: 1.300 local terms energy: -216.121919 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -670.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.234128 (E_RNA) where: Base-Base interactions energy: -465.771 where: short stacking energy: -216.794 Base-Backbone interact. energy: -0.227 local terms energy: -205.235572 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -60.221 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -663.731721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.731721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.902751 (E_RNA) where: Base-Base interactions energy: -453.899 where: short stacking energy: -205.338 Base-Backbone interact. energy: -1.078 local terms energy: -209.925729 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -61.027 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -639.641043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.641043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.799739 (E_RNA) where: Base-Base interactions energy: -451.519 where: short stacking energy: -182.559 Base-Backbone interact. energy: -0.617 local terms energy: -187.663439 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -53.139 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -615.074407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.074407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.998559 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -204.726 Base-Backbone interact. energy: -0.426 local terms energy: -191.667632 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -609.439518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220856 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.851 local terms energy: -196.739614 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -582.835844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.835844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467143 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -166.510 Base-Backbone interact. energy: 0.020 local terms energy: -191.147210 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -48.404 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -578.446189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301146 (E_RNA) where: Base-Base interactions energy: -406.846 where: short stacking energy: -174.857 Base-Backbone interact. energy: -1.006 local terms energy: -171.448523 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -43.861 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -726.450790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.450790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.019065 (E_RNA) where: Base-Base interactions energy: -497.707 where: short stacking energy: -217.650 Base-Backbone interact. energy: 0.222 local terms energy: -229.534889 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -60.839 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -710.516339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.516339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.611730 (E_RNA) where: Base-Base interactions energy: -481.689 where: short stacking energy: -214.555 Base-Backbone interact. energy: -1.042 local terms energy: -227.880829 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -696.133001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.133001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.431389 (E_RNA) where: Base-Base interactions energy: -467.595 where: short stacking energy: -214.398 Base-Backbone interact. energy: -0.369 local terms energy: -228.467429 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -65.715 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: 300 Temperature: 1.050000 Total energy: -676.665112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.665112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.363356 (E_RNA) where: Base-Base interactions energy: -464.648 where: short stacking energy: -216.295 Base-Backbone interact. energy: -1.795 local terms energy: -210.919922 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -667.504311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.504311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.997130 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -207.472 Base-Backbone interact. energy: -1.568 local terms energy: -215.593735 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -62.472 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -660.774228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.774228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.988142 (E_RNA) where: Base-Base interactions energy: -454.369 where: short stacking energy: -198.061 Base-Backbone interact. energy: -0.543 local terms energy: -206.076020 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -59.048 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -613.396891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.396891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.822414 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -183.655 Base-Backbone interact. energy: -0.031 local terms energy: -201.079026 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -50.056 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -603.669801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344472 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -179.663 Base-Backbone interact. energy: -0.694 local terms energy: -183.243760 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -49.561 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -586.335740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229853 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -175.042 Base-Backbone interact. energy: 0.235 local terms energy: -189.179027 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -51.743 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -579.532683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415030 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -177.883 Base-Backbone interact. energy: 1.273 local terms energy: -165.080910 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -731.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.337441 (E_RNA) where: Base-Base interactions energy: -505.811 where: short stacking energy: -230.609 Base-Backbone interact. energy: -0.398 local terms energy: -225.128306 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -57.595 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -703.681874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.681874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.781744 (E_RNA) where: Base-Base interactions energy: -485.582 where: short stacking energy: -221.033 Base-Backbone interact. energy: 0.110 local terms energy: -218.309638 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -61.401 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -684.908717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.908717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.563791 (E_RNA) where: Base-Base interactions energy: -465.430 where: short stacking energy: -213.806 Base-Backbone interact. energy: -0.693 local terms energy: -219.440021 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -64.059 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -680.318888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.318888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.690369 (E_RNA) where: Base-Base interactions energy: -459.244 where: short stacking energy: -212.107 Base-Backbone interact. energy: -0.527 local terms energy: -220.918901 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -58.762 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -665.264179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.264179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.271654 (E_RNA) where: Base-Base interactions energy: -455.333 where: short stacking energy: -195.360 Base-Backbone interact. energy: -3.138 local terms energy: -207.801019 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -56.598 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -637.065389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.065389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.192621 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -188.248 Base-Backbone interact. energy: -0.095 local terms energy: -208.847144 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -627.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.399881 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -197.646 Base-Backbone interact. energy: -0.088 local terms energy: -182.605751 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -57.069 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -632.301312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.301312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.225106 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -191.825 Base-Backbone interact. energy: -0.091 local terms energy: -200.937361 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -57.334 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -611.534130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.012193 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -181.734 Base-Backbone interact. energy: 1.204 local terms energy: -201.102892 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -577.537269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478664 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.115 local terms energy: -175.670073 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -731.957112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.957112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.312316 (E_RNA) where: Base-Base interactions energy: -504.331 where: short stacking energy: -215.188 Base-Backbone interact. energy: -2.570 local terms energy: -225.411736 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -706.301659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.301659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.310983 (E_RNA) where: Base-Base interactions energy: -486.200 where: short stacking energy: -220.729 Base-Backbone interact. energy: -0.221 local terms energy: -220.890841 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -673.604929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.604929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.963924 (E_RNA) where: Base-Base interactions energy: -458.772 where: short stacking energy: -216.258 Base-Backbone interact. energy: -0.903 local terms energy: -214.288851 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -683.526177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.526177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.736195 (E_RNA) where: Base-Base interactions energy: -479.128 where: short stacking energy: -201.918 Base-Backbone interact. energy: 2.116 local terms energy: -206.724037 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -61.265 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: 302 Temperature: 1.100000 Total energy: -669.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.642015 (E_RNA) where: Base-Base interactions energy: -464.427 where: short stacking energy: -195.905 Base-Backbone interact. energy: 0.577 local terms energy: -205.791384 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -62.369 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: 302 Temperature: 1.150000 Total energy: -636.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.493397 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -194.041 Base-Backbone interact. energy: -0.948 local terms energy: -197.257470 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -634.481814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.481814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.733306 (E_RNA) where: Base-Base interactions energy: -450.920 where: short stacking energy: -196.360 Base-Backbone interact. energy: 0.149 local terms energy: -183.962206 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -593.109287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295016 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -175.535 Base-Backbone interact. energy: -1.917 local terms energy: -186.193937 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -607.982813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697829 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -195.992 Base-Backbone interact. energy: -2.552 local terms energy: -173.434442 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -574.564340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412927 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.565 local terms energy: -178.401383 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -720.916371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.916371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.093587 (E_RNA) where: Base-Base interactions energy: -505.782 where: short stacking energy: -225.728 Base-Backbone interact. energy: -0.284 local terms energy: -215.027128 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -61.357 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: 303 Temperature: 0.950000 Total energy: -730.284106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.284106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.921042 (E_RNA) where: Base-Base interactions energy: -502.839 where: short stacking energy: -237.777 Base-Backbone interact. energy: -1.357 local terms energy: -226.725593 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -62.851 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -683.928273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.928273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.413594 (E_RNA) where: Base-Base interactions energy: -455.116 where: short stacking energy: -206.487 Base-Backbone interact. energy: -0.914 local terms energy: -229.383644 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -671.952686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.952686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.329471 (E_RNA) where: Base-Base interactions energy: -471.587 where: short stacking energy: -211.778 Base-Backbone interact. energy: -0.375 local terms energy: -200.367514 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -675.303376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.303376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.807062 (E_RNA) where: Base-Base interactions energy: -479.019 where: short stacking energy: -214.789 Base-Backbone interact. energy: -1.611 local terms energy: -195.176878 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -653.354332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.354332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.634028 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -203.888 Base-Backbone interact. energy: -1.022 local terms energy: -206.207407 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -60.472 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -637.247164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.247164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.324689 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -195.461 Base-Backbone interact. energy: -0.776 local terms energy: -207.771288 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -57.230 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -625.792899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.792899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.968161 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -197.447 Base-Backbone interact. energy: -0.519 local terms energy: -197.564141 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -595.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153359 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -184.997 Base-Backbone interact. energy: -0.050 local terms energy: -192.203697 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -578.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843668 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -170.262 Base-Backbone interact. energy: 1.367 local terms energy: -170.832127 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -734.418075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.418075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.744776 (E_RNA) where: Base-Base interactions energy: -501.346 where: short stacking energy: -219.856 Base-Backbone interact. energy: -0.037 local terms energy: -233.361438 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -721.420874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.420874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.668894 (E_RNA) where: Base-Base interactions energy: -496.108 where: short stacking energy: -233.298 Base-Backbone interact. energy: -0.057 local terms energy: -225.503889 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -62.097 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: 304 Temperature: 1.000000 Total energy: -685.187467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.187467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.556305 (E_RNA) where: Base-Base interactions energy: -470.687 where: short stacking energy: -223.250 Base-Backbone interact. energy: -0.397 local terms energy: -214.472276 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -58.433 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -681.897180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.897180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.230695 (E_RNA) where: Base-Base interactions energy: -463.673 where: short stacking energy: -214.518 Base-Backbone interact. energy: 2.146 local terms energy: -220.703662 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -674.521163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.521163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.177761 (E_RNA) where: Base-Base interactions energy: -470.806 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.002 local terms energy: -204.370276 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -55.189 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -645.828063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.828063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.262935 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -186.844 Base-Backbone interact. energy: -0.961 local terms energy: -198.086262 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -58.768 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -636.880981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.880981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.940771 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -189.672 Base-Backbone interact. energy: -0.966 local terms energy: -194.055292 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -611.828550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.828550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.767476 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.206 local terms energy: -201.905567 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -596.577537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268639 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -185.533 Base-Backbone interact. energy: -0.391 local terms energy: -189.641218 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -576.683618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140312 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -182.288 Base-Backbone interact. energy: -0.594 local terms energy: -177.136751 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -731.222153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.222153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.748281 (E_RNA) where: Base-Base interactions energy: -504.717 where: short stacking energy: -235.896 Base-Backbone interact. energy: -0.145 local terms energy: -226.885753 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -60.839 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -717.696500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.696500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.019232 (E_RNA) where: Base-Base interactions energy: -488.795 where: short stacking energy: -222.528 Base-Backbone interact. energy: -0.210 local terms energy: -229.014266 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -692.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.322627 (E_RNA) where: Base-Base interactions energy: -465.810 where: short stacking energy: -221.695 Base-Backbone interact. energy: -1.573 local terms energy: -224.939390 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -677.369951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.369951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.576198 (E_RNA) where: Base-Base interactions energy: -467.986 where: short stacking energy: -203.571 Base-Backbone interact. energy: 4.755 local terms energy: -214.345381 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -58.357 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -658.701984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.701984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.760591 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -202.602 Base-Backbone interact. energy: -0.148 local terms energy: -208.347080 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -648.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.038935 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -192.516 Base-Backbone interact. energy: -0.331 local terms energy: -196.503164 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -54.866 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -642.135824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.135824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.570708 (E_RNA) where: Base-Base interactions energy: -449.587 where: short stacking energy: -195.043 Base-Backbone interact. energy: -0.109 local terms energy: -192.875096 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -625.971227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.971227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.775288 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.414 local terms energy: -181.116225 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -58.944 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -579.829539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448806 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.196 local terms energy: -176.255840 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -580.131424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273553 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -183.089 Base-Backbone interact. energy: -0.097 local terms energy: -177.278690 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 2.142 (S_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: -724.318816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.318816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.672066 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -236.869 Base-Backbone interact. energy: -0.234 local terms energy: -221.559507 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -63.749 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -703.207836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.207836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.685484 (E_RNA) where: Base-Base interactions energy: -488.797 where: short stacking energy: -198.310 Base-Backbone interact. energy: 0.354 local terms energy: -215.241778 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -60.071 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -708.668957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.668957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.105921 (E_RNA) where: Base-Base interactions energy: -494.023 where: short stacking energy: -240.786 Base-Backbone interact. energy: 0.079 local terms energy: -215.162258 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -65.080 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -669.799681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.799681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.457910 (E_RNA) where: Base-Base interactions energy: -446.723 where: short stacking energy: -212.540 Base-Backbone interact. energy: -0.884 local terms energy: -222.851425 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -61.712 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -662.664814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.664814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.716686 (E_RNA) where: Base-Base interactions energy: -461.715 where: short stacking energy: -206.609 Base-Backbone interact. energy: -0.149 local terms energy: -200.853064 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -56.731 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -649.391552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.890487 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -202.287 Base-Backbone interact. energy: 0.143 local terms energy: -210.005425 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -631.973692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.973692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.900841 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -201.318 Base-Backbone interact. energy: -0.323 local terms energy: -198.358804 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -59.898 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -612.074196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.062530 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -194.112 Base-Backbone interact. energy: -0.292 local terms energy: -175.279457 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -52.241 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -608.888538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.888538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332395 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -183.513 Base-Backbone interact. energy: 0.221 local terms energy: -182.136243 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -53.913 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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -543.995630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.995630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467735 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -161.226 Base-Backbone interact. energy: 0.033 local terms energy: -164.561643 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -711.519438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.519438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.005950 (E_RNA) where: Base-Base interactions energy: -483.977 where: short stacking energy: -217.957 Base-Backbone interact. energy: -0.067 local terms energy: -227.961395 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -701.383963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.383963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.564867 (E_RNA) where: Base-Base interactions energy: -481.223 where: short stacking energy: -219.454 Base-Backbone interact. energy: -0.008 local terms energy: -220.333440 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -63.594 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -675.061334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.061334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.294679 (E_RNA) where: Base-Base interactions energy: -465.906 where: short stacking energy: -212.917 Base-Backbone interact. energy: -0.937 local terms energy: -209.452476 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -685.434910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.434910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.677804 (E_RNA) where: Base-Base interactions energy: -478.101 where: short stacking energy: -215.236 Base-Backbone interact. energy: -0.170 local terms energy: -207.406765 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -637.272542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.272542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.551870 (E_RNA) where: Base-Base interactions energy: -444.773 where: short stacking energy: -204.166 Base-Backbone interact. energy: -1.282 local terms energy: -191.497578 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -637.693924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.693924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.387891 (E_RNA) where: Base-Base interactions energy: -448.823 where: short stacking energy: -199.974 Base-Backbone interact. energy: -1.101 local terms energy: -188.464077 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -621.051172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.051172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.755581 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -189.218 Base-Backbone interact. energy: -0.244 local terms energy: -195.414917 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -613.274915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.369614 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -181.998 Base-Backbone interact. energy: 1.110 local terms energy: -199.500775 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -598.279509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264152 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.567 local terms energy: -192.324669 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -553.430809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864279 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.174 local terms energy: -168.728694 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -44.221 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -708.495921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.495921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.828720 (E_RNA) where: Base-Base interactions energy: -480.874 where: short stacking energy: -228.297 Base-Backbone interact. energy: -0.203 local terms energy: -227.751001 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -61.789 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: 308 Temperature: 0.950000 Total energy: -717.656911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.656911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.993656 (E_RNA) where: Base-Base interactions energy: -504.313 where: short stacking energy: -238.315 Base-Backbone interact. energy: -0.047 local terms energy: -213.633884 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -698.150610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.150610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.923160 (E_RNA) where: Base-Base interactions energy: -490.365 where: short stacking energy: -222.074 Base-Backbone interact. energy: -0.173 local terms energy: -208.385057 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -673.239502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.239502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.805998 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -201.753 Base-Backbone interact. energy: 1.120 local terms energy: -218.630587 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -658.580807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.580807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.366310 (E_RNA) where: Base-Base interactions energy: -451.033 where: short stacking energy: -194.992 Base-Backbone interact. energy: -0.337 local terms energy: -208.996507 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 1.786 (S_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: 308 Temperature: 1.150000 Total energy: -618.104309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.526989 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -191.460 Base-Backbone interact. energy: -1.512 local terms energy: -181.998454 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -639.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.108245 (E_RNA) where: Base-Base interactions energy: -440.287 where: short stacking energy: -202.811 Base-Backbone interact. energy: -0.450 local terms energy: -199.371186 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -52.302 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -625.598543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.598543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.435973 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -196.760 Base-Backbone interact. energy: -0.606 local terms energy: -202.236735 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -60.019 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -599.045661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736627 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -180.009 Base-Backbone interact. energy: 3.182 local terms energy: -172.611365 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -53.373 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -549.864807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.864807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673579 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -174.038 Base-Backbone interact. energy: 0.873 local terms energy: -170.246112 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -721.629422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.629422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.454145 (E_RNA) where: Base-Base interactions energy: -479.805 where: short stacking energy: -223.732 Base-Backbone interact. energy: -0.248 local terms energy: -242.401741 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -65.340 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -703.858889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.858889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.097107 (E_RNA) where: Base-Base interactions energy: -480.925 where: short stacking energy: -224.533 Base-Backbone interact. energy: -0.165 local terms energy: -225.006266 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -702.446583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.888906 (E_RNA) where: Base-Base interactions energy: -485.282 where: short stacking energy: -216.783 Base-Backbone interact. energy: -0.659 local terms energy: -216.947628 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -677.339466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.339466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.552351 (E_RNA) where: Base-Base interactions energy: -466.823 where: short stacking energy: -215.399 Base-Backbone interact. energy: -0.125 local terms energy: -210.604176 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -667.725507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.725507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.172636 (E_RNA) where: Base-Base interactions energy: -473.908 where: short stacking energy: -224.886 Base-Backbone interact. energy: 1.930 local terms energy: -196.194512 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -652.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.313459 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -199.903 Base-Backbone interact. energy: -0.446 local terms energy: -205.117158 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.341 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -588.659618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788699 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -188.187 Base-Backbone interact. energy: -1.133 local terms energy: -179.485687 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -44.509 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -620.227058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.320846 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -195.076 Base-Backbone interact. energy: -1.539 local terms energy: -192.597452 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -53.494 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -585.401415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300776 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -182.114 Base-Backbone interact. energy: -0.098 local terms energy: -192.888550 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -46.001 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -528.380430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732642 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -158.460 Base-Backbone interact. energy: -1.298 local terms energy: -159.735022 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -40.007 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -719.534333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.534333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.971662 (E_RNA) where: Base-Base interactions energy: -482.412 where: short stacking energy: -237.754 Base-Backbone interact. energy: 0.134 local terms energy: -237.693739 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -696.372069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.372069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.932838 (E_RNA) where: Base-Base interactions energy: -483.351 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.069 local terms energy: -213.512446 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -684.776697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.776697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.998207 (E_RNA) where: Base-Base interactions energy: -465.059 where: short stacking energy: -211.962 Base-Backbone interact. energy: -1.300 local terms energy: -218.639514 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -677.253065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.253065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.334315 (E_RNA) where: Base-Base interactions energy: -461.102 where: short stacking energy: -209.147 Base-Backbone interact. energy: -1.032 local terms energy: -215.200142 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -651.771898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.771898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.141940 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -200.551 Base-Backbone interact. energy: -1.920 local terms energy: -204.191036 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -661.357672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.357672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.530065 (E_RNA) where: Base-Base interactions energy: -457.374 where: short stacking energy: -216.997 Base-Backbone interact. energy: -0.124 local terms energy: -204.032285 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -623.260366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.260366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.644699 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -194.446 Base-Backbone interact. energy: 0.364 local terms energy: -186.315743 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -53.752 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -589.561345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446029 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -162.045 Base-Backbone interact. energy: 0.620 local terms energy: -198.973989 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -45.523 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -612.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.403084 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -198.587 Base-Backbone interact. energy: -1.121 local terms energy: -172.842038 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.016 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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -581.904441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984206 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.252 local terms energy: -164.308863 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -720.311982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.311982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.360518 (E_RNA) where: Base-Base interactions energy: -498.756 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.016 local terms energy: -222.588405 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -63.429 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -716.161736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.161736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.452575 (E_RNA) where: Base-Base interactions energy: -496.479 where: short stacking energy: -232.572 Base-Backbone interact. energy: -0.586 local terms energy: -219.387482 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -691.115598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.115598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.342326 (E_RNA) where: Base-Base interactions energy: -470.922 where: short stacking energy: -192.650 Base-Backbone interact. energy: -0.332 local terms energy: -220.088171 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -658.809113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.809113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.324053 (E_RNA) where: Base-Base interactions energy: -458.378 where: short stacking energy: -208.762 Base-Backbone interact. energy: 0.225 local terms energy: -201.171434 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -54.422 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -650.082292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.082292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.357609 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -203.518 Base-Backbone interact. energy: -1.081 local terms energy: -206.682103 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -668.663552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.663552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.821646 (E_RNA) where: Base-Base interactions energy: -448.049 where: short stacking energy: -197.860 Base-Backbone interact. energy: -0.761 local terms energy: -220.011916 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -63.173 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -647.800025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.800025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.249185 (E_RNA) where: Base-Base interactions energy: -454.464 where: short stacking energy: -195.709 Base-Backbone interact. energy: 0.354 local terms energy: -194.138482 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -640.752870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.752870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.428331 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -197.914 Base-Backbone interact. energy: 0.114 local terms energy: -195.939840 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -60.454 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -560.470671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.470671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960391 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -172.787 Base-Backbone interact. energy: -1.356 local terms energy: -168.825924 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -39.769 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -549.209752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003779 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -148.671 Base-Backbone interact. energy: 1.503 local terms energy: -175.556748 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -41.235 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -725.257183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.257183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.665728 (E_RNA) where: Base-Base interactions energy: -498.265 where: short stacking energy: -222.743 Base-Backbone interact. energy: -0.931 local terms energy: -226.469735 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -65.926 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -698.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.152557 (E_RNA) where: Base-Base interactions energy: -475.915 where: short stacking energy: -218.680 Base-Backbone interact. energy: -1.603 local terms energy: -221.634346 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -61.474 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -691.791117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.791117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.550250 (E_RNA) where: Base-Base interactions energy: -475.710 where: short stacking energy: -212.271 Base-Backbone interact. energy: -0.313 local terms energy: -216.526356 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -703.167768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.167768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.354355 (E_RNA) where: Base-Base interactions energy: -487.572 where: short stacking energy: -229.471 Base-Backbone interact. energy: -1.469 local terms energy: -214.313444 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -63.252 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -663.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.467162 (E_RNA) where: Base-Base interactions energy: -457.141 where: short stacking energy: -214.084 Base-Backbone interact. energy: -0.049 local terms energy: -206.277025 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -657.913393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.913393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.251823 (E_RNA) where: Base-Base interactions energy: -470.020 where: short stacking energy: -201.690 Base-Backbone interact. energy: -0.216 local terms energy: -188.015424 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -629.246728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.246728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.605638 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -191.450 Base-Backbone interact. energy: 0.235 local terms energy: -205.848895 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -56.739 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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -622.030615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.030615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.397602 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -202.004 Base-Backbone interact. energy: 3.317 local terms energy: -186.026397 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -604.783702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132262 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -182.383 Base-Backbone interact. energy: -0.791 local terms energy: -186.889426 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -52.131 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -553.402733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941086 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -166.950 Base-Backbone interact. energy: -1.059 local terms energy: -164.925100 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -39.138 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -725.246213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.246213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.842793 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -239.029 Base-Backbone interact. energy: -0.052 local terms energy: -221.353440 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -710.876159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.876159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.153951 (E_RNA) where: Base-Base interactions energy: -503.594 where: short stacking energy: -219.370 Base-Backbone interact. energy: -1.454 local terms energy: -206.105694 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -681.924878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.924878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.500615 (E_RNA) where: Base-Base interactions energy: -462.043 where: short stacking energy: -214.244 Base-Backbone interact. energy: 0.174 local terms energy: -220.630950 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -61.498 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: 313 Temperature: 1.050000 Total energy: -705.261827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.261827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.006018 (E_RNA) where: Base-Base interactions energy: -476.666 where: short stacking energy: -214.212 Base-Backbone interact. energy: -0.406 local terms energy: -228.933957 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -687.125299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.125299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.655374 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -219.677 Base-Backbone interact. energy: 1.383 local terms energy: -209.729119 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: 1.530 (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: 313 Temperature: 1.150000 Total energy: -653.589996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.589996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.405961 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -201.095 Base-Backbone interact. energy: -1.421 local terms energy: -208.479486 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -57.578 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: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -627.760253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.760253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.785162 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -185.642 Base-Backbone interact. energy: -0.068 local terms energy: -197.004520 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -49.217 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -611.461847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662702 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -201.267 Base-Backbone interact. energy: -0.438 local terms energy: -186.145293 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -52.363 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -586.988003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503075 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.200 local terms energy: -177.426170 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -555.873790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183566 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -157.468 Base-Backbone interact. energy: -1.069 local terms energy: -172.431614 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -725.869572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.869572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.494310 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -231.417 Base-Backbone interact. energy: -0.005 local terms energy: -227.276174 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -708.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.044548 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -220.947 Base-Backbone interact. energy: 1.088 local terms energy: -210.662973 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -696.364861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.364861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.740774 (E_RNA) where: Base-Base interactions energy: -484.187 where: short stacking energy: -219.781 Base-Backbone interact. energy: -0.594 local terms energy: -211.959991 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -66.470 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: 314 Temperature: 1.050000 Total energy: -680.695494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.695494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.154164 (E_RNA) where: Base-Base interactions energy: -467.177 where: short stacking energy: -209.080 Base-Backbone interact. energy: -0.823 local terms energy: -213.153980 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -656.107861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.107861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.447863 (E_RNA) where: Base-Base interactions energy: -463.161 where: short stacking energy: -206.178 Base-Backbone interact. energy: -0.627 local terms energy: -192.660096 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -54.724 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -664.979526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.979526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.066614 (E_RNA) where: Base-Base interactions energy: -466.806 where: short stacking energy: -212.678 Base-Backbone interact. energy: -0.440 local terms energy: -198.820636 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -63.126 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -614.113084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.316096 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -204.397 Base-Backbone interact. energy: 0.578 local terms energy: -187.179604 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -51.854 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -596.495811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302120 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -183.942 Base-Backbone interact. energy: -0.264 local terms energy: -181.395758 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.312 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -556.161180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626541 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -155.829 Base-Backbone interact. energy: -2.209 local terms energy: -167.822523 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -594.899780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573460 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -194.238 Base-Backbone interact. energy: 0.732 local terms energy: -186.967815 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -48.739 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -727.964972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.964972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.154018 (E_RNA) where: Base-Base interactions energy: -504.158 where: short stacking energy: -226.886 Base-Backbone interact. energy: -0.164 local terms energy: -223.831604 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -68.498 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -706.195858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.195858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.422627 (E_RNA) where: Base-Base interactions energy: -479.355 where: short stacking energy: -221.732 Base-Backbone interact. energy: -0.319 local terms energy: -226.748180 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -65.548 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -699.971579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.971579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.071861 (E_RNA) where: Base-Base interactions energy: -491.382 where: short stacking energy: -218.229 Base-Backbone interact. energy: -0.582 local terms energy: -208.108062 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -673.265557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.265557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.697653 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -205.304 Base-Backbone interact. energy: -0.066 local terms energy: -219.243564 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -59.755 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -679.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.065021 (E_RNA) where: Base-Base interactions energy: -465.553 where: short stacking energy: -204.783 Base-Backbone interact. energy: -0.530 local terms energy: -213.982496 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -66.596 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -634.776146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.776146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.376367 (E_RNA) where: Base-Base interactions energy: -446.753 where: short stacking energy: -215.731 Base-Backbone interact. energy: -0.603 local terms energy: -188.020760 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -59.747 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: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -638.026610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.026610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.496827 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -196.304 Base-Backbone interact. energy: -0.692 local terms energy: -198.543857 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -52.372 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -619.476562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.476562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.791272 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -183.639 Base-Backbone interact. energy: -1.244 local terms energy: -185.033320 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -558.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569997 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.488 local terms energy: -177.247947 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -595.911659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374511 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.004 local terms energy: -183.834539 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -734.154662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.604979 (E_RNA) where: Base-Base interactions energy: -489.016 where: short stacking energy: -227.815 Base-Backbone interact. energy: -0.504 local terms energy: -245.085188 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -716.636719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.636719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.796952 (E_RNA) where: Base-Base interactions energy: -492.464 where: short stacking energy: -230.477 Base-Backbone interact. energy: 2.803 local terms energy: -227.135551 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -704.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.854800 (E_RNA) where: Base-Base interactions energy: -480.865 where: short stacking energy: -222.799 Base-Backbone interact. energy: -1.272 local terms energy: -222.717567 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -704.162051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.162051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.298272 (E_RNA) where: Base-Base interactions energy: -495.793 where: short stacking energy: -212.425 Base-Backbone interact. energy: -1.556 local terms energy: -206.949653 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -659.914064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.914064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.393324 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -201.074 Base-Backbone interact. energy: -0.411 local terms energy: -216.819717 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -62.760 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -655.750349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.750349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055113 (E_RNA) where: Base-Base interactions energy: -462.069 where: short stacking energy: -206.740 Base-Backbone interact. energy: 1.147 local terms energy: -195.133345 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -637.638614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.638614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.873126 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -197.145 Base-Backbone interact. energy: -0.310 local terms energy: -191.742748 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -58.111 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -606.564626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668057 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -180.564 Base-Backbone interact. energy: 0.406 local terms energy: -191.247729 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -51.635 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: 316 Temperature: 1.300000 Total energy: -595.635479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.635479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125860 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -180.904 Base-Backbone interact. energy: 1.405 local terms energy: -187.049396 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -56.121 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -551.892915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665453 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.115 local terms energy: -171.557378 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.730 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -710.033439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.033439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.314606 (E_RNA) where: Base-Base interactions energy: -488.940 where: short stacking energy: -224.184 Base-Backbone interact. energy: -1.368 local terms energy: -220.006684 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -716.625589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.625589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.975573 (E_RNA) where: Base-Base interactions energy: -496.494 where: short stacking energy: -238.508 Base-Backbone interact. energy: -0.167 local terms energy: -220.314452 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -64.275 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -690.732927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.732927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.176054 (E_RNA) where: Base-Base interactions energy: -477.245 where: short stacking energy: -212.500 Base-Backbone interact. energy: -0.234 local terms energy: -213.696716 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -62.146 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -667.549886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.549886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.618421 (E_RNA) where: Base-Base interactions energy: -458.397 where: short stacking energy: -201.779 Base-Backbone interact. energy: 0.079 local terms energy: -210.300624 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -55.783 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -688.512873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.512873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.925947 (E_RNA) where: Base-Base interactions energy: -477.790 where: short stacking energy: -199.486 Base-Backbone interact. energy: -1.058 local terms energy: -210.077846 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -53.118 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: 317 Temperature: 1.150000 Total energy: -650.126505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.126505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.626602 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -218.083 Base-Backbone interact. energy: 0.375 local terms energy: -195.056408 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -58.210 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -622.206502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.206502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.645445 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -192.812 Base-Backbone interact. energy: -0.624 local terms energy: -197.405450 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -590.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646851 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -174.465 Base-Backbone interact. energy: 0.008 local terms energy: -184.752549 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -588.981588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465116 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -179.515 Base-Backbone interact. energy: -1.764 local terms energy: -173.540576 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -552.379722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641010 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -171.102 Base-Backbone interact. energy: 0.652 local terms energy: -155.763220 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -724.590163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.590163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.754912 (E_RNA) where: Base-Base interactions energy: -492.369 where: short stacking energy: -230.931 Base-Backbone interact. energy: -0.041 local terms energy: -232.345403 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -708.811925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.811925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.083730 (E_RNA) where: Base-Base interactions energy: -483.651 where: short stacking energy: -223.429 Base-Backbone interact. energy: 1.768 local terms energy: -227.200165 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -700.264432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.264432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.778600 (E_RNA) where: Base-Base interactions energy: -483.062 where: short stacking energy: -222.864 Base-Backbone interact. energy: -0.314 local terms energy: -217.402536 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -668.783413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.483855 (E_RNA) where: Base-Base interactions energy: -460.533 where: short stacking energy: -213.765 Base-Backbone interact. energy: 0.318 local terms energy: -209.268565 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -664.052335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.052335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.973240 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -202.851 Base-Backbone interact. energy: -0.888 local terms energy: -210.643455 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -54.780 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -638.260051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.260051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.518622 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.058 local terms energy: -196.996284 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -60.748 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: 318 Temperature: 1.200000 Total energy: -644.700877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.700877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.111999 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -197.784 Base-Backbone interact. energy: -0.903 local terms energy: -201.079191 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -597.778007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157425 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -194.245 Base-Backbone interact. energy: -0.218 local terms energy: -170.099911 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -540.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712276 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.830 local terms energy: -169.207413 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -39.250 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -588.507614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528402 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -193.855 Base-Backbone interact. energy: -0.106 local terms energy: -174.205806 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.007 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -710.491108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.491108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.403156 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -234.342 Base-Backbone interact. energy: -0.006 local terms energy: -230.679616 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -59.595 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -722.027136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.027136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.165666 (E_RNA) where: Base-Base interactions energy: -492.736 where: short stacking energy: -228.694 Base-Backbone interact. energy: -0.040 local terms energy: -229.389763 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -64.581 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -709.181413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.181413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.339609 (E_RNA) where: Base-Base interactions energy: -481.793 where: short stacking energy: -227.833 Base-Backbone interact. energy: -0.362 local terms energy: -227.184218 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -684.845697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.845697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.052476 (E_RNA) where: Base-Base interactions energy: -474.203 where: short stacking energy: -220.139 Base-Backbone interact. energy: -0.314 local terms energy: -210.535127 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -59.948 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -645.300055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.300055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.819223 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -196.568 Base-Backbone interact. energy: -0.190 local terms energy: -194.295045 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -54.123 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: 319 Temperature: 1.150000 Total energy: -655.290426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.290426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.913799 (E_RNA) where: Base-Base interactions energy: -449.064 where: short stacking energy: -210.782 Base-Backbone interact. energy: 0.121 local terms energy: -206.971380 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -621.778224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.778224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.039836 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -190.955 Base-Backbone interact. energy: -0.606 local terms energy: -196.019105 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.715 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -619.571459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.571459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.332564 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -194.656 Base-Backbone interact. energy: -0.695 local terms energy: -180.950926 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -53.739 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -564.531789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844568 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -179.564 Base-Backbone interact. energy: 2.789 local terms energy: -164.450263 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -560.236323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.926796 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -157.125 Base-Backbone interact. energy: 0.288 local terms energy: -178.965269 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -44.529 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -721.177491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.177491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.350325 (E_RNA) where: Base-Base interactions energy: -486.101 where: short stacking energy: -210.603 Base-Backbone interact. energy: 0.192 local terms energy: -235.441375 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -65.971 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -717.096579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.096579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.364294 (E_RNA) where: Base-Base interactions energy: -490.902 where: short stacking energy: -228.951 Base-Backbone interact. energy: -0.029 local terms energy: -226.433832 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -66.204 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -697.641708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.641708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.288765 (E_RNA) where: Base-Base interactions energy: -491.643 where: short stacking energy: -227.199 Base-Backbone interact. energy: 1.561 local terms energy: -208.206462 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -63.800 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -670.922743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.922743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.394760 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -214.171 Base-Backbone interact. energy: -0.626 local terms energy: -203.342103 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -56.517 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -668.750551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.750551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.984280 (E_RNA) where: Base-Base interactions energy: -459.339 where: short stacking energy: -210.799 Base-Backbone interact. energy: 1.400 local terms energy: -211.044861 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -654.235379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.235379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.583919 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -208.955 Base-Backbone interact. energy: 0.356 local terms energy: -196.708672 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -623.373611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.373611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.736840 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -180.295 Base-Backbone interact. energy: -1.409 local terms energy: -186.393710 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -45.521 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -619.447256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.447256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.585332 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -184.929 Base-Backbone interact. energy: -0.227 local terms energy: -195.277907 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -565.103537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783739 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.463 local terms energy: -182.767080 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -37.864 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -552.730507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156356 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.197 local terms energy: -172.981092 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 1.426 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -727.833528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.833528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.075971 (E_RNA) where: Base-Base interactions energy: -497.163 where: short stacking energy: -230.194 Base-Backbone interact. energy: 0.504 local terms energy: -231.417528 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -724.005740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.005740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.203071 (E_RNA) where: Base-Base interactions energy: -494.715 where: short stacking energy: -232.104 Base-Backbone interact. energy: -0.842 local terms energy: -228.645825 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -683.900594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.900594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.048523 (E_RNA) where: Base-Base interactions energy: -477.552 where: short stacking energy: -202.730 Base-Backbone interact. energy: 0.495 local terms energy: -206.991739 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -56.352 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -661.105145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.105145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.904101 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -204.590 Base-Backbone interact. energy: -0.374 local terms energy: -215.881647 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -666.520808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.520808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.274259 (E_RNA) where: Base-Base interactions energy: -472.459 where: short stacking energy: -221.960 Base-Backbone interact. energy: -0.101 local terms energy: -194.714480 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -651.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.008887 (E_RNA) where: Base-Base interactions energy: -449.163 where: short stacking energy: -210.594 Base-Backbone interact. energy: -0.485 local terms energy: -202.361046 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -647.893610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.893610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.384467 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -195.604 Base-Backbone interact. energy: -0.253 local terms energy: -199.179996 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -53.981 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -571.687638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062043 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -174.808 Base-Backbone interact. energy: 0.796 local terms energy: -168.193478 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -610.846712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.679133 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -197.272 Base-Backbone interact. energy: -0.876 local terms energy: -186.592108 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -544.387341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590208 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -175.882 Base-Backbone interact. energy: -1.759 local terms energy: -171.118948 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -716.437497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.437497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.695326 (E_RNA) where: Base-Base interactions energy: -488.205 where: short stacking energy: -232.319 Base-Backbone interact. energy: -0.049 local terms energy: -228.441929 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -703.870585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.870585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.434920 (E_RNA) where: Base-Base interactions energy: -477.257 where: short stacking energy: -223.619 Base-Backbone interact. energy: -1.266 local terms energy: -225.911936 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -64.807 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -673.328854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.328854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.695000 (E_RNA) where: Base-Base interactions energy: -470.737 where: short stacking energy: -206.844 Base-Backbone interact. energy: 0.200 local terms energy: -203.157914 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -661.559762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.559762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.943087 (E_RNA) where: Base-Base interactions energy: -458.204 where: short stacking energy: -209.068 Base-Backbone interact. energy: -0.849 local terms energy: -202.889388 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -54.422 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -669.353023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.353023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.787711 (E_RNA) where: Base-Base interactions energy: -456.828 where: short stacking energy: -210.334 Base-Backbone interact. energy: -1.114 local terms energy: -211.845933 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -657.112315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.563400 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -210.840 Base-Backbone interact. energy: 0.406 local terms energy: -196.265738 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -53.209 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -638.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.650062 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.603 local terms energy: -195.499160 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -566.820589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.834558 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.581 local terms energy: -178.296202 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -41.520 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -595.177926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835661 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -196.490 Base-Backbone interact. energy: -0.650 local terms energy: -181.548869 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -555.514128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004506 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.319 local terms energy: -165.932465 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -731.310928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.310928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.630459 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -234.435 Base-Backbone interact. energy: -1.011 local terms energy: -232.610896 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -65.800 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -697.205091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.205091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.762041 (E_RNA) where: Base-Base interactions energy: -476.445 where: short stacking energy: -226.606 Base-Backbone interact. energy: -0.005 local terms energy: -221.312228 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -695.519041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.519041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.809567 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -217.845 Base-Backbone interact. energy: 2.201 local terms energy: -217.600142 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -680.380220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.380220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.603905 (E_RNA) where: Base-Base interactions energy: -472.485 where: short stacking energy: -213.512 Base-Backbone interact. energy: -0.861 local terms energy: -207.257952 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -654.787415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.787415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.020974 (E_RNA) where: Base-Base interactions energy: -466.528 where: short stacking energy: -213.406 Base-Backbone interact. energy: -0.344 local terms energy: -188.148995 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -61.837 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -653.930856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.930856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.314605 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -215.776 Base-Backbone interact. energy: -1.120 local terms energy: -202.089508 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -64.112 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -607.571106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.313748 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -192.861 Base-Backbone interact. energy: -0.419 local terms energy: -179.182705 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -52.995 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -610.303084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.784706 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -195.801 Base-Backbone interact. energy: -0.017 local terms energy: -181.052684 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -50.989 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -565.188263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367801 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -174.664 Base-Backbone interact. energy: -1.739 local terms energy: -169.494449 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -551.280524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.280524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.564331 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.459 local terms energy: -153.202882 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -39.364 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -710.756055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.756055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.054211 (E_RNA) where: Base-Base interactions energy: -475.712 where: short stacking energy: -223.818 Base-Backbone interact. energy: -0.018 local terms energy: -235.324080 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -66.356 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -714.005724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.005724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.286173 (E_RNA) where: Base-Base interactions energy: -482.669 where: short stacking energy: -223.241 Base-Backbone interact. energy: -0.005 local terms energy: -231.612403 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -704.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.918413 (E_RNA) where: Base-Base interactions energy: -475.020 where: short stacking energy: -230.400 Base-Backbone interact. energy: -1.260 local terms energy: -228.639155 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -63.744 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -680.165003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.473906 (E_RNA) where: Base-Base interactions energy: -471.616 where: short stacking energy: -213.239 Base-Backbone interact. energy: -1.340 local terms energy: -207.517440 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -62.626 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -656.337923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.337923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.144195 (E_RNA) where: Base-Base interactions energy: -456.160 where: short stacking energy: -202.781 Base-Backbone interact. energy: 0.786 local terms energy: -201.769603 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -53.601 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -647.080265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.080265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.589392 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -197.067 Base-Backbone interact. energy: 0.796 local terms energy: -208.701693 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -616.185659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.185659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.853706 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -199.557 Base-Backbone interact. energy: -0.379 local terms energy: -185.449272 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -594.910849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.910849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963637 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.454 local terms energy: -167.925426 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.125 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -572.245444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778051 (E_RNA) where: Base-Base interactions energy: -405.208 where: short stacking energy: -173.030 Base-Backbone interact. energy: 0.683 local terms energy: -168.252972 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -36.270 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -573.041337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670092 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -173.093 Base-Backbone interact. energy: 0.461 local terms energy: -169.123232 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.170 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -716.267824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.267824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.357689 (E_RNA) where: Base-Base interactions energy: -473.578 where: short stacking energy: -223.979 Base-Backbone interact. energy: -0.408 local terms energy: -242.371403 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -65.569 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -712.240548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.790261 (E_RNA) where: Base-Base interactions energy: -492.885 where: short stacking energy: -237.821 Base-Backbone interact. energy: -0.093 local terms energy: -219.812695 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -690.145744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.145744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.628262 (E_RNA) where: Base-Base interactions energy: -475.071 where: short stacking energy: -223.721 Base-Backbone interact. energy: 0.001 local terms energy: -215.558202 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -681.712730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.712730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.565169 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -210.567 Base-Backbone interact. energy: -0.184 local terms energy: -211.079133 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -60.338 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: 325 Temperature: 1.100000 Total energy: -643.198701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.198701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.694741 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.768 local terms energy: -199.057993 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -630.874216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.874216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069101 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -184.754 Base-Backbone interact. energy: -0.174 local terms energy: -203.550800 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -53.437 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -626.744273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.744273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.677537 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -190.461 Base-Backbone interact. energy: 2.512 local terms energy: -194.296976 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -589.698426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.698426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462676 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.475 local terms energy: -187.211714 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -571.922738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515240 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.242 local terms energy: -190.444152 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -559.909901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.581305 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -181.738 Base-Backbone interact. energy: -0.267 local terms energy: -165.889621 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -51.492 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -718.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.959386 (E_RNA) where: Base-Base interactions energy: -489.231 where: short stacking energy: -232.812 Base-Backbone interact. energy: -0.414 local terms energy: -229.315022 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -68.109 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: 326 Temperature: 0.950000 Total energy: -712.308025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.308025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.460186 (E_RNA) where: Base-Base interactions energy: -492.323 where: short stacking energy: -233.932 Base-Backbone interact. energy: -2.065 local terms energy: -218.072123 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -63.460 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: 326 Temperature: 1.000000 Total energy: -687.199955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.199955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.750418 (E_RNA) where: Base-Base interactions energy: -478.503 where: short stacking energy: -223.884 Base-Backbone interact. energy: -0.009 local terms energy: -209.238254 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -60.757 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -680.171524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.171524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.511385 (E_RNA) where: Base-Base interactions energy: -474.039 where: short stacking energy: -215.883 Base-Backbone interact. energy: 0.714 local terms energy: -207.185896 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -657.518555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.518555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.829405 (E_RNA) where: Base-Base interactions energy: -458.961 where: short stacking energy: -208.070 Base-Backbone interact. energy: 1.366 local terms energy: -200.234134 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -58.590 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -636.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.811481 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -204.721 Base-Backbone interact. energy: 0.442 local terms energy: -205.053923 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -625.702638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.702638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.286838 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -191.210 Base-Backbone interact. energy: 0.260 local terms energy: -181.816991 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -610.257586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453512 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.115 local terms energy: -200.347890 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -592.907651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245622 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.814 local terms energy: -176.635636 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.148 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -532.188127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.188127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.721077 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.213 local terms energy: -155.411715 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.095 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: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -720.326654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.326654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.810392 (E_RNA) where: Base-Base interactions energy: -492.171 where: short stacking energy: -230.686 Base-Backbone interact. energy: -1.089 local terms energy: -227.550372 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -728.233260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.233260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.819655 (E_RNA) where: Base-Base interactions energy: -490.219 where: short stacking energy: -228.537 Base-Backbone interact. energy: -0.243 local terms energy: -238.357602 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -691.984437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.984437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.272739 (E_RNA) where: Base-Base interactions energy: -485.076 where: short stacking energy: -224.113 Base-Backbone interact. energy: -0.878 local terms energy: -206.318767 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -682.243644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.243644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.770825 (E_RNA) where: Base-Base interactions energy: -459.061 where: short stacking energy: -210.218 Base-Backbone interact. energy: -0.332 local terms energy: -223.377518 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -65.785 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -644.314673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.314673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.172303 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -207.110 Base-Backbone interact. energy: 0.770 local terms energy: -197.998880 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -52.931 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -640.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.010081 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -200.895 Base-Backbone interact. energy: -0.298 local terms energy: -194.932136 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -624.619332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.619332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.113994 (E_RNA) where: Base-Base interactions energy: -444.650 where: short stacking energy: -197.761 Base-Backbone interact. energy: -0.417 local terms energy: -180.047119 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -56.487 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -612.086481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672680 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.611 local terms energy: -186.329310 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -611.555079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565965 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -176.817 Base-Backbone interact. energy: -0.003 local terms energy: -200.595514 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -542.750626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.750626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645110 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.046 local terms energy: -166.329166 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -43.267 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: 328 Temperature: 0.900000 Total energy: -726.641194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.641194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.121145 (E_RNA) where: Base-Base interactions energy: -496.402 where: short stacking energy: -223.018 Base-Backbone interact. energy: -0.430 local terms energy: -230.288953 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -63.756 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -717.987781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.987781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.285435 (E_RNA) where: Base-Base interactions energy: -495.743 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.142 local terms energy: -222.400033 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -66.387 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -697.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.254514 (E_RNA) where: Base-Base interactions energy: -481.356 where: short stacking energy: -225.037 Base-Backbone interact. energy: -0.070 local terms energy: -216.829221 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -59.947 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -682.145821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.145821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.389830 (E_RNA) where: Base-Base interactions energy: -481.960 where: short stacking energy: -210.990 Base-Backbone interact. energy: 5.916 local terms energy: -206.345563 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -53.812 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -648.452593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.452593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.912084 (E_RNA) where: Base-Base interactions energy: -450.124 where: short stacking energy: -207.226 Base-Backbone interact. energy: -0.979 local terms energy: -197.808724 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -644.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.412112 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -205.862 Base-Backbone interact. energy: -0.815 local terms energy: -199.371757 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -61.425 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -598.465034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931699 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.012 local terms energy: -174.096588 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.209 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -620.043305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.043305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.226040 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -195.299 Base-Backbone interact. energy: 0.474 local terms energy: -185.786309 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -597.765739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836652 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -180.473 Base-Backbone interact. energy: 0.000 local terms energy: -179.562031 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -53.939 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -531.041079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.279941 (E_RNA) where: Base-Base interactions energy: -377.123 where: short stacking energy: -165.049 Base-Backbone interact. energy: -1.531 local terms energy: -153.626361 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -714.157792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.157792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.117109 (E_RNA) where: Base-Base interactions energy: -484.226 where: short stacking energy: -214.829 Base-Backbone interact. energy: 0.088 local terms energy: -230.979408 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -65.406 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -717.647992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.647992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.075358 (E_RNA) where: Base-Base interactions energy: -497.271 where: short stacking energy: -233.796 Base-Backbone interact. energy: -0.091 local terms energy: -220.713486 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -65.107 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -691.153276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.153276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.305096 (E_RNA) where: Base-Base interactions energy: -475.860 where: short stacking energy: -216.334 Base-Backbone interact. energy: -0.023 local terms energy: -215.421987 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -665.748934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.748934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.761697 (E_RNA) where: Base-Base interactions energy: -451.405 where: short stacking energy: -199.059 Base-Backbone interact. energy: -0.055 local terms energy: -215.301866 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -54.636 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -665.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.167580 (E_RNA) where: Base-Base interactions energy: -462.360 where: short stacking energy: -209.716 Base-Backbone interact. energy: 0.361 local terms energy: -204.168729 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -642.990503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.990503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.522944 (E_RNA) where: Base-Base interactions energy: -451.531 where: short stacking energy: -212.528 Base-Backbone interact. energy: -0.825 local terms energy: -191.167246 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -57.074 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -643.070770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.070770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.247863 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -201.630 Base-Backbone interact. energy: -1.051 local terms energy: -210.173818 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -55.441 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -600.850845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136855 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -179.584 Base-Backbone interact. energy: 0.747 local terms energy: -187.301763 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -56.881 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -601.970505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816925 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -187.482 Base-Backbone interact. energy: -0.576 local terms energy: -185.644841 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -539.305739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058093 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.551 local terms energy: -161.349703 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -38.927 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -731.608135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.608135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.924878 (E_RNA) where: Base-Base interactions energy: -492.727 where: short stacking energy: -227.641 Base-Backbone interact. energy: 1.797 local terms energy: -240.995486 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -68.699 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -704.680187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.680187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.105072 (E_RNA) where: Base-Base interactions energy: -488.524 where: short stacking energy: -225.621 Base-Backbone interact. energy: -0.112 local terms energy: -216.469211 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -66.270 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -690.660740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.660740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.098264 (E_RNA) where: Base-Base interactions energy: -464.975 where: short stacking energy: -215.544 Base-Backbone interact. energy: -0.888 local terms energy: -225.235745 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -62.601 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -696.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.851370 (E_RNA) where: Base-Base interactions energy: -477.743 where: short stacking energy: -219.838 Base-Backbone interact. energy: -1.086 local terms energy: -218.022322 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -662.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.433465 (E_RNA) where: Base-Base interactions energy: -467.959 where: short stacking energy: -202.898 Base-Backbone interact. energy: -1.218 local terms energy: -193.256848 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -53.270 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -642.907966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.907966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.142787 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -200.592 Base-Backbone interact. energy: -0.253 local terms energy: -201.598801 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -55.116 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -628.291978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.291978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.355786 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -196.102 Base-Backbone interact. energy: -0.721 local terms energy: -181.633054 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -57.348 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -622.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.990034 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -208.995 Base-Backbone interact. energy: 0.043 local terms energy: -178.281952 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -57.597 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -623.869454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.869454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.102053 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -194.086 Base-Backbone interact. energy: -0.242 local terms energy: -184.188759 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -564.682836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131289 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.244 local terms energy: -174.617419 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -749.936241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.936241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.295667 (E_RNA) where: Base-Base interactions energy: -512.232 where: short stacking energy: -249.028 Base-Backbone interact. energy: -0.757 local terms energy: -237.306865 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -72.300 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: 331 Temperature: 0.950000 Total energy: -715.503079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.503079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.780032 (E_RNA) where: Base-Base interactions energy: -482.038 where: short stacking energy: -217.116 Base-Backbone interact. energy: -0.133 local terms energy: -233.608953 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -699.402895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.402895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.688285 (E_RNA) where: Base-Base interactions energy: -478.394 where: short stacking energy: -215.060 Base-Backbone interact. energy: 2.656 local terms energy: -223.950874 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -678.085693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.085693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.552156 (E_RNA) where: Base-Base interactions energy: -475.092 where: short stacking energy: -226.337 Base-Backbone interact. energy: 0.221 local terms energy: -203.680963 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -58.216 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -671.534299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.534299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.958712 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -203.509 Base-Backbone interact. energy: -0.387 local terms energy: -214.342254 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -661.329794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.329794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.683998 (E_RNA) where: Base-Base interactions energy: -461.338 where: short stacking energy: -208.921 Base-Backbone interact. energy: -0.290 local terms energy: -200.055101 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -58.175 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -620.119504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.119504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.372784 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -190.029 Base-Backbone interact. energy: 1.950 local terms energy: -187.029789 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -51.120 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -599.782126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463996 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -186.377 Base-Backbone interact. energy: -0.248 local terms energy: -173.741057 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -593.648041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091291 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.275 local terms energy: -174.233738 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -574.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559311 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.342 local terms energy: -166.195855 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -745.435638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.435638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.710993 (E_RNA) where: Base-Base interactions energy: -508.528 where: short stacking energy: -251.659 Base-Backbone interact. energy: -0.309 local terms energy: -236.873067 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -68.404 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -707.044881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.044881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.178416 (E_RNA) where: Base-Base interactions energy: -486.716 where: short stacking energy: -225.467 Base-Backbone interact. energy: -1.812 local terms energy: -218.650854 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -690.114677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.114677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.557567 (E_RNA) where: Base-Base interactions energy: -473.745 where: short stacking energy: -213.058 Base-Backbone interact. energy: -0.738 local terms energy: -216.074631 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -63.936 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -681.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.983877 (E_RNA) where: Base-Base interactions energy: -469.942 where: short stacking energy: -216.747 Base-Backbone interact. energy: -0.351 local terms energy: -211.691250 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -60.413 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -652.657208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.657208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.833286 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -209.443 Base-Backbone interact. energy: -1.818 local terms energy: -203.466327 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -56.973 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: 332 Temperature: 1.150000 Total energy: -653.204626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.204626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.572669 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -200.248 Base-Backbone interact. energy: -0.647 local terms energy: -203.004805 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -622.890559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.890559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.099990 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -199.430 Base-Backbone interact. energy: -0.544 local terms energy: -198.976980 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -603.215651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451528 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -191.587 Base-Backbone interact. energy: 1.496 local terms energy: -187.425180 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.682 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -587.215593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624127 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -173.220 Base-Backbone interact. energy: 0.815 local terms energy: -171.655860 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -44.424 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -580.468586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.468586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388219 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -185.291 Base-Backbone interact. energy: -0.144 local terms energy: -163.122846 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -45.326 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -738.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.919657 (E_RNA) where: Base-Base interactions energy: -513.620 where: short stacking energy: -242.378 Base-Backbone interact. energy: -0.711 local terms energy: -224.588809 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -71.507 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -718.948304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.948304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.309275 (E_RNA) where: Base-Base interactions energy: -482.576 where: short stacking energy: -232.144 Base-Backbone interact. energy: -0.850 local terms energy: -235.883015 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -68.076 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -697.023068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.023068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.452204 (E_RNA) where: Base-Base interactions energy: -489.555 where: short stacking energy: -226.204 Base-Backbone interact. energy: -0.029 local terms energy: -207.868797 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -58.551 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -655.970070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.970070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.223051 (E_RNA) where: Base-Base interactions energy: -458.600 where: short stacking energy: -202.982 Base-Backbone interact. energy: -0.023 local terms energy: -197.600066 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -60.437 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: 333 Temperature: 1.100000 Total energy: -661.487970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.487970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.055211 (E_RNA) where: Base-Base interactions energy: -456.029 where: short stacking energy: -205.779 Base-Backbone interact. energy: -0.007 local terms energy: -206.020094 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -627.658379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.658379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.879774 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -183.149 Base-Backbone interact. energy: -0.456 local terms energy: -202.021881 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -48.149 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -638.609124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.609124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.733856 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -207.105 Base-Backbone interact. energy: -0.278 local terms energy: -194.770914 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -617.806859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.806859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556306 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -186.545 Base-Backbone interact. energy: 3.184 local terms energy: -198.366449 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 1.749 (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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -613.188652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.188652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.958089 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -197.158 Base-Backbone interact. energy: -0.078 local terms energy: -184.989872 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -54.999 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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -559.750366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.750366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418505 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.811 local terms energy: -170.885966 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -43.977 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -732.774841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.774841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.144406 (E_RNA) where: Base-Base interactions energy: -512.698 where: short stacking energy: -234.189 Base-Backbone interact. energy: -0.753 local terms energy: -219.693067 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -699.978504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.978504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.095292 (E_RNA) where: Base-Base interactions energy: -485.003 where: short stacking energy: -211.024 Base-Backbone interact. energy: -0.855 local terms energy: -214.237322 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -60.728 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: 334 Temperature: 1.000000 Total energy: -717.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.722952 (E_RNA) where: Base-Base interactions energy: -488.934 where: short stacking energy: -233.560 Base-Backbone interact. energy: -0.908 local terms energy: -227.880910 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -64.318 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -677.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.023138 (E_RNA) where: Base-Base interactions energy: -455.566 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.393 local terms energy: -222.063886 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -61.587 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: 334 Temperature: 1.100000 Total energy: -660.604147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.604147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.407326 (E_RNA) where: Base-Base interactions energy: -452.985 where: short stacking energy: -199.801 Base-Backbone interact. energy: -0.691 local terms energy: -207.731710 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -51.894 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -634.173370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.173370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.135694 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -178.084 Base-Backbone interact. energy: -1.063 local terms energy: -206.458929 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -51.335 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -612.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.312744 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.439 local terms energy: -179.214994 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -619.339970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.339970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.689988 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -194.773 Base-Backbone interact. energy: 0.006 local terms energy: -188.579218 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.990 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -589.801492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353642 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -177.289 Base-Backbone interact. energy: -0.286 local terms energy: -182.664364 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -52.393 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -561.120023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.120023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013396 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.901 local terms energy: -164.420187 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -746.731004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.731004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.981032 (E_RNA) where: Base-Base interactions energy: -507.529 where: short stacking energy: -238.943 Base-Backbone interact. energy: -0.188 local terms energy: -239.264466 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -70.121 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: 335 Temperature: 0.950000 Total energy: -693.834135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.834135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.049497 (E_RNA) where: Base-Base interactions energy: -477.664 where: short stacking energy: -217.711 Base-Backbone interact. energy: -0.985 local terms energy: -215.401042 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -699.050003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.050003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.147822 (E_RNA) where: Base-Base interactions energy: -489.538 where: short stacking energy: -224.318 Base-Backbone interact. energy: 2.379 local terms energy: -211.989153 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -686.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.325199 (E_RNA) where: Base-Base interactions energy: -469.925 where: short stacking energy: -232.863 Base-Backbone interact. energy: -0.583 local terms energy: -216.817150 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -656.967964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.967964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.869722 (E_RNA) where: Base-Base interactions energy: -451.802 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.581 local terms energy: -205.486393 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -644.548289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.548289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.184604 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -201.366 Base-Backbone interact. energy: -0.382 local terms energy: -189.990942 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -629.532077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.532077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.828594 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -196.226 Base-Backbone interact. energy: 0.510 local terms energy: -195.884664 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -57.268 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: 335 Temperature: 1.250000 Total energy: -603.492187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.492187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917222 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -174.017 Base-Backbone interact. energy: 3.330 local terms energy: -182.628231 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -588.147410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900155 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.132 local terms energy: -180.201642 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -50.347 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -570.016793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384764 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -172.036 Base-Backbone interact. energy: 0.769 local terms energy: -168.628296 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -738.884467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.884467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.131661 (E_RNA) where: Base-Base interactions energy: -505.185 where: short stacking energy: -243.072 Base-Backbone interact. energy: -1.429 local terms energy: -232.518523 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -71.458 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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -698.555130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.555130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.758135 (E_RNA) where: Base-Base interactions energy: -471.274 where: short stacking energy: -207.361 Base-Backbone interact. energy: 0.581 local terms energy: -228.064666 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -63.290 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -688.451118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.451118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.283106 (E_RNA) where: Base-Base interactions energy: -470.816 where: short stacking energy: -211.124 Base-Backbone interact. energy: 0.186 local terms energy: -218.653124 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -57.453 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -675.247304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.247304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.032615 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -211.534 Base-Backbone interact. energy: -0.472 local terms energy: -224.925696 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -680.949053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.949053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.211101 (E_RNA) where: Base-Base interactions energy: -482.742 where: short stacking energy: -221.636 Base-Backbone interact. energy: -0.190 local terms energy: -198.279720 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -641.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.893521 (E_RNA) where: Base-Base interactions energy: -445.988 where: short stacking energy: -187.666 Base-Backbone interact. energy: -0.479 local terms energy: -195.426219 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -57.803 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -616.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.944078 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -181.217 Base-Backbone interact. energy: -0.397 local terms energy: -196.847186 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.618 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -622.064952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.064952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.886147 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -196.883 Base-Backbone interact. energy: 0.700 local terms energy: -192.619806 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -584.752261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.201628 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -182.088 Base-Backbone interact. energy: -0.689 local terms energy: -177.420891 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -567.745442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649704 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.506 local terms energy: -182.939224 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -731.834928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.834928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.320825 (E_RNA) where: Base-Base interactions energy: -500.019 where: short stacking energy: -247.555 Base-Backbone interact. energy: -0.652 local terms energy: -231.649817 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -69.729 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -709.317008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.317008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.682119 (E_RNA) where: Base-Base interactions energy: -506.022 where: short stacking energy: -240.663 Base-Backbone interact. energy: -0.734 local terms energy: -202.926749 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -712.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.828004 (E_RNA) where: Base-Base interactions energy: -492.581 where: short stacking energy: -227.623 Base-Backbone interact. energy: -0.010 local terms energy: -220.236897 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -66.282 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -673.918187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.357399 (E_RNA) where: Base-Base interactions energy: -465.178 where: short stacking energy: -222.159 Base-Backbone interact. energy: -1.516 local terms energy: -207.662616 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -60.201 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -674.542788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.542788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.995457 (E_RNA) where: Base-Base interactions energy: -468.093 where: short stacking energy: -203.721 Base-Backbone interact. energy: -0.128 local terms energy: -206.774321 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -59.317 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -628.213130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.213130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.919738 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.503 local terms energy: -190.538606 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -49.995 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -660.395743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.395743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.705161 (E_RNA) where: Base-Base interactions energy: -458.626 where: short stacking energy: -211.490 Base-Backbone interact. energy: -0.239 local terms energy: -201.840368 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -56.823 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -616.476118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.476118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.643567 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -191.344 Base-Backbone interact. energy: 0.366 local terms energy: -187.282141 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -603.301354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488325 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -183.436 Base-Backbone interact. energy: -0.188 local terms energy: -193.110026 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -55.519 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -558.606817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.606817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748068 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -189.350 Base-Backbone interact. energy: -0.149 local terms energy: -182.138507 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 3.141 (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: 338 Temperature: 0.900000 Total energy: -736.696606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.696606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.849679 (E_RNA) where: Base-Base interactions energy: -505.620 where: short stacking energy: -236.010 Base-Backbone interact. energy: -0.008 local terms energy: -231.221679 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -69.483 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -714.642288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.642288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.373151 (E_RNA) where: Base-Base interactions energy: -486.148 where: short stacking energy: -217.462 Base-Backbone interact. energy: -0.272 local terms energy: -228.952818 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -696.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.651163 (E_RNA) where: Base-Base interactions energy: -477.062 where: short stacking energy: -228.252 Base-Backbone interact. energy: -1.804 local terms energy: -217.785172 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -65.689 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -677.801086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.801086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.052529 (E_RNA) where: Base-Base interactions energy: -474.413 where: short stacking energy: -218.650 Base-Backbone interact. energy: -0.426 local terms energy: -203.212703 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -649.250889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.250889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.827834 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -195.399 Base-Backbone interact. energy: 0.663 local terms energy: -201.362879 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -47.786 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -646.098659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.098659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.894160 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -194.258 Base-Backbone interact. energy: -0.776 local terms energy: -205.254081 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -624.978514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.978514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.357467 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -194.775 Base-Backbone interact. energy: -0.185 local terms energy: -192.769074 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 2.379 (S_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: 338 Temperature: 1.250000 Total energy: -639.928917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.928917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.535616 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -208.841 Base-Backbone interact. energy: -0.266 local terms energy: -201.999388 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -604.204080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641341 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -176.361 Base-Backbone interact. energy: 0.809 local terms energy: -196.371761 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -569.050349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324210 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.088 local terms energy: -159.610330 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -52.921 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -743.624493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.624493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.025867 (E_RNA) where: Base-Base interactions energy: -502.772 where: short stacking energy: -246.218 Base-Backbone interact. energy: -0.933 local terms energy: -240.321525 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -715.105616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.105616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848608 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -216.587 Base-Backbone interact. energy: -0.170 local terms energy: -229.818845 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -685.452780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.520968 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -207.415 Base-Backbone interact. energy: -0.117 local terms energy: -220.399969 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -655.582489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.582489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.028801 (E_RNA) where: Base-Base interactions energy: -450.326 where: short stacking energy: -210.284 Base-Backbone interact. energy: -0.225 local terms energy: -206.477965 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 1.446 (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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -661.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.130364 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -207.406 Base-Backbone interact. energy: 1.171 local terms energy: -215.665229 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -646.089502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.089502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.238033 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -202.054 Base-Backbone interact. energy: -0.226 local terms energy: -198.004895 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -642.408446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.408446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.971528 (E_RNA) where: Base-Base interactions energy: -455.915 where: short stacking energy: -210.399 Base-Backbone interact. energy: -0.340 local terms energy: -186.716492 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -57.260 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -620.075049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.075049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.661744 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -191.052 Base-Backbone interact. energy: 2.196 local terms energy: -193.887784 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -53.056 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -608.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.866380 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.537 local terms energy: -193.684780 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -55.817 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -565.501976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691258 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -163.172 Base-Backbone interact. energy: 5.926 local terms energy: -175.196667 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -733.504153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.504153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.228502 (E_RNA) where: Base-Base interactions energy: -499.738 where: short stacking energy: -232.890 Base-Backbone interact. energy: -0.005 local terms energy: -234.485526 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -718.428455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.428455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.755701 (E_RNA) where: Base-Base interactions energy: -488.957 where: short stacking energy: -210.492 Base-Backbone interact. energy: 0.109 local terms energy: -229.906982 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -695.206174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.206174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.476354 (E_RNA) where: Base-Base interactions energy: -486.942 where: short stacking energy: -229.179 Base-Backbone interact. energy: -0.842 local terms energy: -207.692879 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -70.375 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -685.305990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.305990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.598453 (E_RNA) where: Base-Base interactions energy: -469.042 where: short stacking energy: -215.746 Base-Backbone interact. energy: -0.066 local terms energy: -216.489985 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -659.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.615205 (E_RNA) where: Base-Base interactions energy: -457.742 where: short stacking energy: -196.857 Base-Backbone interact. energy: -0.948 local terms energy: -200.925568 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -650.565041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.565041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.666488 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -186.464 Base-Backbone interact. energy: -1.024 local terms energy: -201.745422 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -54.056 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: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -639.572039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.572039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.658946 (E_RNA) where: Base-Base interactions energy: -460.221 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.147 local terms energy: -180.290900 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -56.174 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -627.324058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.324058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.363292 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.351 local terms energy: -211.177267 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -60.827 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -609.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643095 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -188.210 Base-Backbone interact. energy: -0.735 local terms energy: -195.005123 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -58.148 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -543.593051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067590 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.256 local terms energy: -169.107121 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -42.937 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -743.535905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.535905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.860968 (E_RNA) where: Base-Base interactions energy: -506.032 where: short stacking energy: -240.894 Base-Backbone interact. energy: -0.076 local terms energy: -237.753526 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -69.804 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -726.939089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.319984 (E_RNA) where: Base-Base interactions energy: -492.326 where: short stacking energy: -232.841 Base-Backbone interact. energy: -0.790 local terms energy: -234.203506 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -68.684 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -688.755461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.755461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.454429 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -219.144 Base-Backbone interact. energy: -0.655 local terms energy: -217.987973 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -690.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.184278 (E_RNA) where: Base-Base interactions energy: -472.593 where: short stacking energy: -220.152 Base-Backbone interact. energy: -0.379 local terms energy: -218.212323 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -64.245 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -652.126387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.126387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.899864 (E_RNA) where: Base-Base interactions energy: -466.670 where: short stacking energy: -200.793 Base-Backbone interact. energy: 1.507 local terms energy: -187.736605 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -51.356 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: 341 Temperature: 1.150000 Total energy: -642.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.523452 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -193.417 Base-Backbone interact. energy: 1.285 local terms energy: -209.028620 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -54.718 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: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -636.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.970343 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -196.710 Base-Backbone interact. energy: 1.962 local terms energy: -189.460983 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -611.510514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109059 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -197.772 Base-Backbone interact. energy: -0.054 local terms energy: -195.271797 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -599.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124168 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -180.389 Base-Backbone interact. energy: 1.864 local terms energy: -190.115338 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -556.227703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218711 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.327 local terms energy: -182.433103 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.383 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -735.028953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.028953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.253051 (E_RNA) where: Base-Base interactions energy: -496.979 where: short stacking energy: -233.126 Base-Backbone interact. energy: -1.023 local terms energy: -237.251213 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -728.828398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.828398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.269352 (E_RNA) where: Base-Base interactions energy: -496.197 where: short stacking energy: -230.924 Base-Backbone interact. energy: -0.623 local terms energy: -232.449542 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -68.769 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -702.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.399402 (E_RNA) where: Base-Base interactions energy: -484.670 where: short stacking energy: -213.154 Base-Backbone interact. energy: -0.020 local terms energy: -217.709269 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -676.950006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.006117 (E_RNA) where: Base-Base interactions energy: -468.663 where: short stacking energy: -218.453 Base-Backbone interact. energy: -1.317 local terms energy: -208.026241 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -664.807868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.807868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.367397 (E_RNA) where: Base-Base interactions energy: -455.722 where: short stacking energy: -216.167 Base-Backbone interact. energy: 2.565 local terms energy: -212.210679 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -65.647 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -633.599239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.599239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.331278 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -188.921 Base-Backbone interact. energy: 1.327 local terms energy: -196.173734 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.455 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: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -638.723790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.723790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.282968 (E_RNA) where: Base-Base interactions energy: -445.536 where: short stacking energy: -198.711 Base-Backbone interact. energy: -0.228 local terms energy: -193.519224 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -47.760 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: 342 Temperature: 1.250000 Total energy: -608.902525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391297 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -181.818 Base-Backbone interact. energy: 0.755 local terms energy: -184.694061 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.473 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -582.794278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.794278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839288 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.165 local terms energy: -177.122673 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.618 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -578.248456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796986 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.853 local terms energy: -186.981735 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -746.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.376299 (E_RNA) where: Base-Base interactions energy: -508.763 where: short stacking energy: -236.811 Base-Backbone interact. energy: 0.204 local terms energy: -237.817412 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -708.706539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.178695 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -230.058 Base-Backbone interact. energy: -0.910 local terms energy: -226.459447 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -723.641933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.641933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.884222 (E_RNA) where: Base-Base interactions energy: -490.190 where: short stacking energy: -222.491 Base-Backbone interact. energy: -1.189 local terms energy: -235.505290 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 3.242 (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: 343 Temperature: 1.050000 Total energy: -661.473305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.473305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.834091 (E_RNA) where: Base-Base interactions energy: -458.533 where: short stacking energy: -206.077 Base-Backbone interact. energy: -0.517 local terms energy: -202.784384 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -57.714 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: 343 Temperature: 1.100000 Total energy: -665.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.751771 (E_RNA) where: Base-Base interactions energy: -461.122 where: short stacking energy: -196.042 Base-Backbone interact. energy: -0.010 local terms energy: -205.620329 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -625.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.728088 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -183.962 Base-Backbone interact. energy: -0.642 local terms energy: -185.865925 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -636.393693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.663130 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -199.994 Base-Backbone interact. energy: -0.851 local terms energy: -202.667992 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -62.271 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -602.231654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.231654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642561 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -185.291 Base-Backbone interact. energy: 0.839 local terms energy: -185.357121 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.090 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -611.784114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.033719 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -191.121 Base-Backbone interact. energy: -0.900 local terms energy: -184.821464 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -55.723 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -587.464789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087943 (E_RNA) where: Base-Base interactions energy: -407.428 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.059 local terms energy: -180.601265 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.966 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -734.254714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.254714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.421300 (E_RNA) where: Base-Base interactions energy: -504.006 where: short stacking energy: -230.585 Base-Backbone interact. energy: -0.073 local terms energy: -230.341914 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -71.258 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: 344 Temperature: 0.950000 Total energy: -720.417906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.417906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.647791 (E_RNA) where: Base-Base interactions energy: -501.691 where: short stacking energy: -240.344 Base-Backbone interact. energy: -0.203 local terms energy: -218.753097 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -713.336097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.336097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.613199 (E_RNA) where: Base-Base interactions energy: -488.462 where: short stacking energy: -227.881 Base-Backbone interact. energy: -0.116 local terms energy: -225.034973 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -663.130843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.605218 (E_RNA) where: Base-Base interactions energy: -459.802 where: short stacking energy: -214.695 Base-Backbone interact. energy: -1.108 local terms energy: -202.695222 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -678.840212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.840212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.095602 (E_RNA) where: Base-Base interactions energy: -460.623 where: short stacking energy: -199.690 Base-Backbone interact. energy: -0.227 local terms energy: -218.245597 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -57.555 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -646.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.539724 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -202.328 Base-Backbone interact. energy: 0.061 local terms energy: -194.638784 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -630.507728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.507728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.330665 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -178.414 Base-Backbone interact. energy: -0.461 local terms energy: -189.136110 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -611.123521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.123521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.352453 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -196.390 Base-Backbone interact. energy: 3.028 local terms energy: -188.617808 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.592 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -601.445731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290035 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.026 local terms energy: -191.521595 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -56.456 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -582.624206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998990 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -183.720 Base-Backbone interact. energy: -0.406 local terms energy: -157.058006 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -41.677 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -721.568067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.568067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.710984 (E_RNA) where: Base-Base interactions energy: -496.004 where: short stacking energy: -227.169 Base-Backbone interact. energy: -0.454 local terms energy: -225.252598 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -62.969 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -718.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.533488 (E_RNA) where: Base-Base interactions energy: -486.666 where: short stacking energy: -221.766 Base-Backbone interact. energy: -0.739 local terms energy: -231.128726 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -686.606392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.606392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.902225 (E_RNA) where: Base-Base interactions energy: -457.941 where: short stacking energy: -216.242 Base-Backbone interact. energy: -0.512 local terms energy: -228.449164 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -66.226 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -678.032005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.032005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.388490 (E_RNA) where: Base-Base interactions energy: -454.285 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.632 local terms energy: -223.471623 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -664.339615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.339615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.876330 (E_RNA) where: Base-Base interactions energy: -461.395 where: short stacking energy: -209.442 Base-Backbone interact. energy: 0.861 local terms energy: -204.342358 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -60.784 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -636.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.559429 (E_RNA) where: Base-Base interactions energy: -448.194 where: short stacking energy: -197.926 Base-Backbone interact. energy: -0.604 local terms energy: -188.762049 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -59.673 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -620.137028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.137028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.701553 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -188.436 Base-Backbone interact. energy: -0.734 local terms energy: -182.361320 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -611.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631795 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -194.777 Base-Backbone interact. energy: -0.109 local terms energy: -186.371433 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -606.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620418 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -185.236 Base-Backbone interact. energy: -0.586 local terms energy: -185.983164 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -49.458 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -569.267848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911698 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.650 local terms energy: -172.874369 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -730.318079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.318079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.512294 (E_RNA) where: Base-Base interactions energy: -504.009 where: short stacking energy: -236.135 Base-Backbone interact. energy: 0.208 local terms energy: -226.711311 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -711.366757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.366757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.934174 (E_RNA) where: Base-Base interactions energy: -487.908 where: short stacking energy: -223.813 Base-Backbone interact. energy: -0.612 local terms energy: -223.414603 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -66.422 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -673.951501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.951501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.040480 (E_RNA) where: Base-Base interactions energy: -471.543 where: short stacking energy: -216.487 Base-Backbone interact. energy: 0.886 local terms energy: -203.382868 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -664.623441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.623441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.913097 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -197.857 Base-Backbone interact. energy: 0.143 local terms energy: -216.695368 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -52.763 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -663.007055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.007055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.367215 (E_RNA) where: Base-Base interactions energy: -458.237 where: short stacking energy: -197.423 Base-Backbone interact. energy: 0.188 local terms energy: -205.318572 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -641.562938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.562938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.833354 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -205.068 Base-Backbone interact. energy: 0.554 local terms energy: -199.458394 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -630.072867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.072867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.688176 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -203.194 Base-Backbone interact. energy: -0.176 local terms energy: -194.969089 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -598.914571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441845 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.736 local terms energy: -175.220296 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.854 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -588.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425658 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.827 local terms energy: -170.641118 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -607.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110618 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -180.454 Base-Backbone interact. energy: -0.393 local terms energy: -183.689684 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -53.855 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -745.569028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.569028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.705042 (E_RNA) where: Base-Base interactions energy: -502.855 where: short stacking energy: -229.434 Base-Backbone interact. energy: -0.653 local terms energy: -242.196847 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -705.485466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.485466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816085 (E_RNA) where: Base-Base interactions energy: -490.494 where: short stacking energy: -225.242 Base-Backbone interact. energy: -1.177 local terms energy: -214.144686 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -59.900 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -697.885386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.885386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.186493 (E_RNA) where: Base-Base interactions energy: -470.780 where: short stacking energy: -215.743 Base-Backbone interact. energy: -0.490 local terms energy: -226.916391 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -679.094436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.094436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.015703 (E_RNA) where: Base-Base interactions energy: -456.072 where: short stacking energy: -208.014 Base-Backbone interact. energy: -0.423 local terms energy: -223.520104 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -652.822940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.822940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.242397 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -200.133 Base-Backbone interact. energy: -0.009 local terms energy: -208.992999 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -58.934 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: 347 Temperature: 1.150000 Total energy: -640.320831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.320831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.343087 (E_RNA) where: Base-Base interactions energy: -442.099 where: short stacking energy: -193.798 Base-Backbone interact. energy: -1.079 local terms energy: -198.165584 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -654.217107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.217107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.681084 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -192.155 Base-Backbone interact. energy: 0.803 local terms energy: -214.202875 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -618.766903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.766903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.194394 (E_RNA) where: Base-Base interactions energy: -449.866 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.099 local terms energy: -168.229096 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.393 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -595.503449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556024 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -180.540 Base-Backbone interact. energy: -0.420 local terms energy: -175.682315 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -51.199 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -554.338448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.338448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262910 (E_RNA) where: Base-Base interactions energy: -396.903 where: short stacking energy: -164.455 Base-Backbone interact. energy: 0.515 local terms energy: -160.874346 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -44.362 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -718.573611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.573611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.757933 (E_RNA) where: Base-Base interactions energy: -501.231 where: short stacking energy: -238.662 Base-Backbone interact. energy: 0.284 local terms energy: -217.810903 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -60.483 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -720.763927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.763927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.055847 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -236.614 Base-Backbone interact. energy: 4.057 local terms energy: -233.033672 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -696.136071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.136071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.684744 (E_RNA) where: Base-Base interactions energy: -472.294 where: short stacking energy: -217.747 Base-Backbone interact. energy: -0.154 local terms energy: -224.237238 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -62.549 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -672.542346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.542346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.120448 (E_RNA) where: Base-Base interactions energy: -462.773 where: short stacking energy: -207.728 Base-Backbone interact. energy: 0.203 local terms energy: -210.550541 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -58.138 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -668.466082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.466082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.114422 (E_RNA) where: Base-Base interactions energy: -455.875 where: short stacking energy: -197.437 Base-Backbone interact. energy: -0.258 local terms energy: -212.981227 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -644.289976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.289976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.565756 (E_RNA) where: Base-Base interactions energy: -462.258 where: short stacking energy: -194.136 Base-Backbone interact. energy: -0.288 local terms energy: -182.019663 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -47.015 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -634.751467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.751467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.949217 (E_RNA) where: Base-Base interactions energy: -449.349 where: short stacking energy: -201.397 Base-Backbone interact. energy: -0.716 local terms energy: -184.883653 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -623.439870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.439870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.290672 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -195.875 Base-Backbone interact. energy: -0.711 local terms energy: -201.406865 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -57.447 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -603.249233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994552 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -197.869 Base-Backbone interact. energy: -1.562 local terms energy: -186.880195 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -551.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675404 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -171.192 Base-Backbone interact. energy: 1.395 local terms energy: -160.376076 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -51.639 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -708.226418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.226418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.417210 (E_RNA) where: Base-Base interactions energy: -483.619 where: short stacking energy: -228.102 Base-Backbone interact. energy: -1.270 local terms energy: -223.527349 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -57.253 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: 349 Temperature: 0.950000 Total energy: -721.276596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.276596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.690165 (E_RNA) where: Base-Base interactions energy: -488.145 where: short stacking energy: -233.059 Base-Backbone interact. energy: -0.697 local terms energy: -232.847995 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -66.445 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -706.295386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.605003 (E_RNA) where: Base-Base interactions energy: -467.912 where: short stacking energy: -218.384 Base-Backbone interact. energy: -0.861 local terms energy: -237.831955 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -676.528934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.528934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.727199 (E_RNA) where: Base-Base interactions energy: -467.645 where: short stacking energy: -203.708 Base-Backbone interact. energy: -1.658 local terms energy: -207.424831 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -659.967844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.793083 (E_RNA) where: Base-Base interactions energy: -464.391 where: short stacking energy: -206.774 Base-Backbone interact. energy: -0.459 local terms energy: -196.942789 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -644.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.520192 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.510 local terms energy: -191.715054 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -54.631 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -629.828547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.828547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.526881 (E_RNA) where: Base-Base interactions energy: -448.967 where: short stacking energy: -192.176 Base-Backbone interact. energy: 0.355 local terms energy: -181.915613 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -52.826 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -621.085312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.085312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.706881 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -197.482 Base-Backbone interact. energy: -0.208 local terms energy: -191.693605 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -57.540 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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -582.040803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224230 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -182.535 Base-Backbone interact. energy: -1.299 local terms energy: -183.905242 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -598.153928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003989 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -181.233 Base-Backbone interact. energy: -1.923 local terms energy: -176.106327 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -735.109086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.109086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.251371 (E_RNA) where: Base-Base interactions energy: -508.046 where: short stacking energy: -245.258 Base-Backbone interact. energy: -1.865 local terms energy: -225.339914 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -708.037907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.171715 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -217.626 Base-Backbone interact. energy: -3.134 local terms energy: -220.925737 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -686.472400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.472400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.002283 (E_RNA) where: Base-Base interactions energy: -482.855 where: short stacking energy: -217.431 Base-Backbone interact. energy: -0.195 local terms energy: -203.952421 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -54.032 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -691.342350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.342350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.649854 (E_RNA) where: Base-Base interactions energy: -476.620 where: short stacking energy: -216.150 Base-Backbone interact. energy: -0.373 local terms energy: -214.656492 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -61.214 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -660.326187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.326187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.926756 (E_RNA) where: Base-Base interactions energy: -455.748 where: short stacking energy: -205.777 Base-Backbone interact. energy: -0.116 local terms energy: -205.062767 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -646.781519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.781519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093258 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -199.805 Base-Backbone interact. energy: -1.060 local terms energy: -209.544032 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -650.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.842131 (E_RNA) where: Base-Base interactions energy: -463.282 where: short stacking energy: -215.348 Base-Backbone interact. energy: 2.207 local terms energy: -189.767115 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -620.408358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.408358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.164025 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -191.172 Base-Backbone interact. energy: -0.024 local terms energy: -191.186623 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -56.380 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -609.128029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584277 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -182.133 Base-Backbone interact. energy: -0.443 local terms energy: -186.457322 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -52.717 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -590.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465046 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -178.373 Base-Backbone interact. energy: 1.499 local terms energy: -174.353001 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -738.528743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.528743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.890724 (E_RNA) where: Base-Base interactions energy: -502.371 where: short stacking energy: -248.058 Base-Backbone interact. energy: -0.530 local terms energy: -235.989047 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -69.516 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -710.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.148769 (E_RNA) where: Base-Base interactions energy: -482.296 where: short stacking energy: -222.014 Base-Backbone interact. energy: -0.166 local terms energy: -228.686623 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -708.526510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.526510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.664522 (E_RNA) where: Base-Base interactions energy: -482.829 where: short stacking energy: -223.772 Base-Backbone interact. energy: -0.335 local terms energy: -226.501281 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -66.525 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -681.986974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.986974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.235115 (E_RNA) where: Base-Base interactions energy: -470.600 where: short stacking energy: -213.765 Base-Backbone interact. energy: 0.797 local terms energy: -212.432273 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -55.805 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -678.509920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.509920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.733988 (E_RNA) where: Base-Base interactions energy: -464.558 where: short stacking energy: -208.873 Base-Backbone interact. energy: -1.799 local terms energy: -212.376540 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -668.578036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.578036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.526859 (E_RNA) where: Base-Base interactions energy: -460.486 where: short stacking energy: -215.557 Base-Backbone interact. energy: -0.790 local terms energy: -208.250889 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -612.071114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.071114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.638561 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -190.793 Base-Backbone interact. energy: -0.044 local terms energy: -187.482397 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 1.567 (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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -610.728419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.151320 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -190.323 Base-Backbone interact. energy: -0.602 local terms energy: -201.077539 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -603.665840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184723 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.194 local terms energy: -195.435618 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -56.212 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -576.080686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758140 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.185 local terms energy: -172.488035 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -740.463498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.463498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.771281 (E_RNA) where: Base-Base interactions energy: -507.676 where: short stacking energy: -249.013 Base-Backbone interact. energy: -0.795 local terms energy: -232.300422 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -67.375 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -699.711562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.711562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.067562 (E_RNA) where: Base-Base interactions energy: -472.830 where: short stacking energy: -225.071 Base-Backbone interact. energy: -0.102 local terms energy: -227.135569 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -61.852 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: 352 Temperature: 1.000000 Total energy: -706.381709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.381709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.621030 (E_RNA) where: Base-Base interactions energy: -484.092 where: short stacking energy: -218.868 Base-Backbone interact. energy: -1.419 local terms energy: -221.109829 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -663.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.662033 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -210.175 Base-Backbone interact. energy: -0.547 local terms energy: -210.461300 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -685.835758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.835758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.216708 (E_RNA) where: Base-Base interactions energy: -464.249 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.729 local terms energy: -221.239334 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -67.319 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -653.703535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.703535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.339646 (E_RNA) where: Base-Base interactions energy: -451.677 where: short stacking energy: -202.698 Base-Backbone interact. energy: 0.370 local terms energy: -203.032054 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -638.500292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.500292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.730916 (E_RNA) where: Base-Base interactions energy: -450.273 where: short stacking energy: -206.784 Base-Backbone interact. energy: -0.163 local terms energy: -189.294323 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -625.548089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.548089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.074628 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -188.358 Base-Backbone interact. energy: 1.135 local terms energy: -193.468749 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -54.544 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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -578.040325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856285 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -184.466 Base-Backbone interact. energy: 0.269 local terms energy: -188.752344 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -46.412 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -569.761476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470424 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -182.767 Base-Backbone interact. energy: -0.666 local terms energy: -156.576537 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 1.709 (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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -739.098583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.098583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.279633 (E_RNA) where: Base-Base interactions energy: -511.734 where: short stacking energy: -247.094 Base-Backbone interact. energy: 0.259 local terms energy: -227.804884 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -707.593043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.593043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.975014 (E_RNA) where: Base-Base interactions energy: -485.422 where: short stacking energy: -231.525 Base-Backbone interact. energy: -0.663 local terms energy: -221.889257 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -63.594 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -694.671169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.671169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.012134 (E_RNA) where: Base-Base interactions energy: -479.544 where: short stacking energy: -218.959 Base-Backbone interact. energy: -1.044 local terms energy: -214.423954 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -62.744 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -678.898236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.898236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.070451 (E_RNA) where: Base-Base interactions energy: -464.257 where: short stacking energy: -205.921 Base-Backbone interact. energy: -1.020 local terms energy: -213.792973 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -56.140 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -644.382429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.382429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.931547 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -201.268 Base-Backbone interact. energy: -0.170 local terms energy: -211.001896 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -59.307 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -650.992763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.992763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.839111 (E_RNA) where: Base-Base interactions energy: -460.381 where: short stacking energy: -211.144 Base-Backbone interact. energy: -0.342 local terms energy: -191.116442 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -647.248088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.248088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.723884 (E_RNA) where: Base-Base interactions energy: -459.724 where: short stacking energy: -192.670 Base-Backbone interact. energy: 2.659 local terms energy: -190.658673 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -591.911598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.911598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719021 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -181.353 Base-Backbone interact. energy: -0.276 local terms energy: -191.548501 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -47.602 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -582.746766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724247 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -175.970 Base-Backbone interact. energy: -1.720 local terms energy: -184.069390 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -559.403179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594823 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.071 local terms energy: -181.942550 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 5.192 (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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -723.739728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.739728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.011058 (E_RNA) where: Base-Base interactions energy: -490.460 where: short stacking energy: -229.587 Base-Backbone interact. energy: 0.876 local terms energy: -234.427512 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -703.922293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.922293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.501623 (E_RNA) where: Base-Base interactions energy: -485.198 where: short stacking energy: -216.128 Base-Backbone interact. energy: -0.008 local terms energy: -219.295506 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -58.014 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -677.640558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.640558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.968086 (E_RNA) where: Base-Base interactions energy: -470.628 where: short stacking energy: -207.504 Base-Backbone interact. energy: -0.546 local terms energy: -206.793753 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -53.133 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: 354 Temperature: 1.050000 Total energy: -695.346127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.346127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.601033 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -215.603 Base-Backbone interact. energy: -1.482 local terms energy: -216.968260 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -681.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.216275 (E_RNA) where: Base-Base interactions energy: -466.464 where: short stacking energy: -211.214 Base-Backbone interact. energy: 0.381 local terms energy: -215.132782 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -609.136827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913397 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -183.265 Base-Backbone interact. energy: 1.682 local terms energy: -184.911740 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.328 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -645.431297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.431297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.292825 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -204.201 Base-Backbone interact. energy: -1.367 local terms energy: -199.238627 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -615.691829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.691829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.164099 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -184.072 Base-Backbone interact. energy: -0.508 local terms energy: -194.402442 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -46.045 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -602.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067893 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -197.615 Base-Backbone interact. energy: 0.979 local terms energy: -169.517912 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.485 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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -600.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898465 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -188.466 Base-Backbone interact. energy: -0.413 local terms energy: -173.943638 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -723.681197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.681197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.766836 (E_RNA) where: Base-Base interactions energy: -496.571 where: short stacking energy: -234.651 Base-Backbone interact. energy: -1.774 local terms energy: -225.422206 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -64.627 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -714.288446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.288446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.439592 (E_RNA) where: Base-Base interactions energy: -495.159 where: short stacking energy: -221.699 Base-Backbone interact. energy: -0.019 local terms energy: -219.261693 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -693.218369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.218369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.492824 (E_RNA) where: Base-Base interactions energy: -496.395 where: short stacking energy: -205.981 Base-Backbone interact. energy: -0.680 local terms energy: -196.418377 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -692.562577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.061040 (E_RNA) where: Base-Base interactions energy: -476.694 where: short stacking energy: -224.882 Base-Backbone interact. energy: -0.058 local terms energy: -216.309290 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -62.224 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -662.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.992665 (E_RNA) where: Base-Base interactions energy: -454.218 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.552 local terms energy: -208.222343 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -56.783 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -633.166368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.166368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.441241 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -198.892 Base-Backbone interact. energy: -0.134 local terms energy: -183.815310 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -609.056184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508130 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -185.520 Base-Backbone interact. energy: -1.192 local terms energy: -190.225411 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -622.901927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.901927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.364112 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -194.594 Base-Backbone interact. energy: -0.918 local terms energy: -184.524820 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -48.827 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: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -597.547735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386595 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -179.989 Base-Backbone interact. energy: -0.212 local terms energy: -193.437401 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 2.839 (S_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: 355 Temperature: 1.350000 Total energy: -591.238671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325955 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.261 local terms energy: -173.291525 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -744.022089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.022089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.106887 (E_RNA) where: Base-Base interactions energy: -519.126 where: short stacking energy: -245.123 Base-Backbone interact. energy: -0.014 local terms energy: -224.966815 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -716.578123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.578123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.033110 (E_RNA) where: Base-Base interactions energy: -488.080 where: short stacking energy: -213.286 Base-Backbone interact. energy: -0.116 local terms energy: -228.837263 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -61.214 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -696.548623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.548623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.906868 (E_RNA) where: Base-Base interactions energy: -475.563 where: short stacking energy: -198.139 Base-Backbone interact. energy: -1.381 local terms energy: -219.962092 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -61.027 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -673.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.653342 (E_RNA) where: Base-Base interactions energy: -461.972 where: short stacking energy: -216.169 Base-Backbone interact. energy: -0.819 local terms energy: -211.861931 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -59.034 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -644.619707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.619707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.162897 (E_RNA) where: Base-Base interactions energy: -450.889 where: short stacking energy: -195.799 Base-Backbone interact. energy: -0.760 local terms energy: -193.514670 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -640.971699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.971699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.410771 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -198.995 Base-Backbone interact. energy: -1.222 local terms energy: -199.431472 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -56.771 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: 356 Temperature: 1.200000 Total energy: -631.478180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.478180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.739037 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -195.161 Base-Backbone interact. energy: -0.678 local terms energy: -200.096254 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -617.903585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.903585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245982 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -191.501 Base-Backbone interact. energy: 0.184 local terms energy: -196.059071 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -58.147 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: 356 Temperature: 1.300000 Total energy: -587.254104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951777 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.176 local terms energy: -192.647787 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.226 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -564.602024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516030 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -175.068 Base-Backbone interact. energy: 0.465 local terms energy: -174.135634 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -47.426 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -741.143707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.143707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.398272 (E_RNA) where: Base-Base interactions energy: -503.240 where: short stacking energy: -242.045 Base-Backbone interact. energy: -0.049 local terms energy: -238.109119 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -68.262 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -711.528000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.528000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.725507 (E_RNA) where: Base-Base interactions energy: -487.393 where: short stacking energy: -208.717 Base-Backbone interact. energy: -0.614 local terms energy: -223.718640 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -60.989 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -706.305326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.305326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.518272 (E_RNA) where: Base-Base interactions energy: -496.329 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.058 local terms energy: -210.131389 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -672.803959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.803959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.588732 (E_RNA) where: Base-Base interactions energy: -463.617 where: short stacking energy: -214.376 Base-Backbone interact. energy: -0.079 local terms energy: -209.892782 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -664.700964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.700964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.386721 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -205.006 Base-Backbone interact. energy: 0.767 local terms energy: -218.663269 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -63.539 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -635.591354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.591354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.085329 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -199.059 Base-Backbone interact. energy: -0.477 local terms energy: -197.379839 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -656.546261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.546261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.339833 (E_RNA) where: Base-Base interactions energy: -458.679 where: short stacking energy: -203.006 Base-Backbone interact. energy: 2.173 local terms energy: -200.834698 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -59.231 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -614.582305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.582305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.311017 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -190.673 Base-Backbone interact. energy: -0.502 local terms energy: -181.365134 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -595.741839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346042 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -194.987 Base-Backbone interact. energy: -0.661 local terms energy: -180.027620 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.454 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -543.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553290 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -186.752 Base-Backbone interact. energy: -0.141 local terms energy: -152.415630 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -43.839 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -738.263809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.263809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.734584 (E_RNA) where: Base-Base interactions energy: -505.801 where: short stacking energy: -252.684 Base-Backbone interact. energy: -0.104 local terms energy: -232.829449 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -67.295 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -726.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.333353 (E_RNA) where: Base-Base interactions energy: -501.534 where: short stacking energy: -219.524 Base-Backbone interact. energy: -1.109 local terms energy: -224.690633 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -695.277663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.277663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.656155 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -224.062 Base-Backbone interact. energy: -0.308 local terms energy: -206.767339 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -60.009 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -679.755050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.755050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.084552 (E_RNA) where: Base-Base interactions energy: -475.990 where: short stacking energy: -220.466 Base-Backbone interact. energy: -0.166 local terms energy: -203.928627 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -59.415 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -671.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.020171 (E_RNA) where: Base-Base interactions energy: -465.518 where: short stacking energy: -216.758 Base-Backbone interact. energy: -0.388 local terms energy: -207.113881 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -64.015 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -650.397414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.397414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.226972 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -202.525 Base-Backbone interact. energy: -0.177 local terms energy: -209.510926 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -660.932734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.932734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.408400 (E_RNA) where: Base-Base interactions energy: -453.146 where: short stacking energy: -212.671 Base-Backbone interact. energy: -0.038 local terms energy: -208.223812 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -608.508490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830365 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -176.720 Base-Backbone interact. energy: 0.037 local terms energy: -181.138579 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -565.506129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366304 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.425 local terms energy: -169.379043 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -586.424186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695497 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -182.197 Base-Backbone interact. energy: -1.069 local terms energy: -181.745740 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -729.720715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.720715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.434435 (E_RNA) where: Base-Base interactions energy: -510.372 where: short stacking energy: -242.001 Base-Backbone interact. energy: 0.358 local terms energy: -220.419562 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -717.749882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.749882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.861015 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.498 local terms energy: -233.957637 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -67.576 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -694.973217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.973217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.391420 (E_RNA) where: Base-Base interactions energy: -487.282 where: short stacking energy: -211.432 Base-Backbone interact. energy: -0.705 local terms energy: -207.404138 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -681.314831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.314831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.989338 (E_RNA) where: Base-Base interactions energy: -462.109 where: short stacking energy: -205.924 Base-Backbone interact. energy: 0.227 local terms energy: -220.107882 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -62.356 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -670.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.682956 (E_RNA) where: Base-Base interactions energy: -453.897 where: short stacking energy: -211.969 Base-Backbone interact. energy: -0.028 local terms energy: -216.757636 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -632.398336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.398336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.031812 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -191.143 Base-Backbone interact. energy: -0.242 local terms energy: -191.918188 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -639.317372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.317372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.539470 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -192.801 Base-Backbone interact. energy: 4.042 local terms energy: -209.078364 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -608.912824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.912824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350489 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -184.173 Base-Backbone interact. energy: -1.303 local terms energy: -193.991092 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -559.631943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410225 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -183.344 Base-Backbone interact. energy: -0.288 local terms energy: -170.686815 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 1.778 (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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -577.603444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310715 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -179.941 Base-Backbone interact. energy: -0.245 local terms energy: -170.788215 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -44.658 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -725.959212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.959212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.322189 (E_RNA) where: Base-Base interactions energy: -494.710 where: short stacking energy: -233.969 Base-Backbone interact. energy: -0.074 local terms energy: -231.538190 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -66.704 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -713.562482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.562482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.719947 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -218.393 Base-Backbone interact. energy: -1.152 local terms energy: -227.163004 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -691.199192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.199192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.592326 (E_RNA) where: Base-Base interactions energy: -481.407 where: short stacking energy: -221.095 Base-Backbone interact. energy: -0.044 local terms energy: -210.141475 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -679.590397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.590397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.858112 (E_RNA) where: Base-Base interactions energy: -470.333 where: short stacking energy: -215.216 Base-Backbone interact. energy: -1.652 local terms energy: -207.873209 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -60.650 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -666.497395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.497395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.184195 (E_RNA) where: Base-Base interactions energy: -454.634 where: short stacking energy: -211.032 Base-Backbone interact. energy: -0.503 local terms energy: -212.047221 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -57.061 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -631.562523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.562523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.876183 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -191.783 Base-Backbone interact. energy: 1.547 local terms energy: -206.024272 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -620.317670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.317670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.735577 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -175.234 Base-Backbone interact. energy: 1.365 local terms energy: -191.785699 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -56.888 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -614.069413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.069413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.419381 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -189.384 Base-Backbone interact. energy: 1.052 local terms energy: -182.068318 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 2.350 (S_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: 360 Temperature: 1.300000 Total energy: -553.003820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.003820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083743 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.364 local terms energy: -178.518398 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 5.080 (S_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: 360 Temperature: 1.350000 Total energy: -565.841135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093646 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -179.831 Base-Backbone interact. energy: -0.019 local terms energy: -156.194719 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -736.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.032960 (E_RNA) where: Base-Base interactions energy: -504.579 where: short stacking energy: -231.260 Base-Backbone interact. energy: -0.639 local terms energy: -231.814809 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -70.202 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -703.899781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.899781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.384442 (E_RNA) where: Base-Base interactions energy: -487.858 where: short stacking energy: -225.240 Base-Backbone interact. energy: -0.245 local terms energy: -216.281660 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -59.385 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: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -708.401820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.401820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.853491 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -228.779 Base-Backbone interact. energy: -2.282 local terms energy: -228.122064 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -677.490549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.490549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.642683 (E_RNA) where: Base-Base interactions energy: -465.166 where: short stacking energy: -207.441 Base-Backbone interact. energy: -0.076 local terms energy: -212.400695 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -667.567123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.187924 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -215.204 Base-Backbone interact. energy: -0.467 local terms energy: -195.800145 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -659.396316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.396316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.048022 (E_RNA) where: Base-Base interactions energy: -460.794 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.046 local terms energy: -199.207929 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -630.565901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.565901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.886473 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -205.003 Base-Backbone interact. energy: -1.138 local terms energy: -185.947713 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -611.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098194 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -187.504 Base-Backbone interact. energy: -0.278 local terms energy: -185.523846 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -553.259947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.259947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477982 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.474 local terms energy: -174.065043 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -55.979 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: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -586.689732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174061 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -182.162 Base-Backbone interact. energy: -0.206 local terms energy: -174.212251 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -736.683586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.683586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.956853 (E_RNA) where: Base-Base interactions energy: -502.656 where: short stacking energy: -230.945 Base-Backbone interact. energy: -0.011 local terms energy: -234.289579 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -67.207 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -712.636507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.636507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.732008 (E_RNA) where: Base-Base interactions energy: -487.931 where: short stacking energy: -225.001 Base-Backbone interact. energy: -1.966 local terms energy: -222.834600 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -63.685 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -698.359878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.359878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.393414 (E_RNA) where: Base-Base interactions energy: -471.003 where: short stacking energy: -209.194 Base-Backbone interact. energy: 0.143 local terms energy: -228.533036 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -691.701822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.701822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.752928 (E_RNA) where: Base-Base interactions energy: -471.190 where: short stacking energy: -227.772 Base-Backbone interact. energy: -0.317 local terms energy: -220.245614 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -61.805 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -658.133581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.133581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.608930 (E_RNA) where: Base-Base interactions energy: -465.429 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.317 local terms energy: -192.862990 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -58.686 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -665.793959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.793959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.293932 (E_RNA) where: Base-Base interactions energy: -461.071 where: short stacking energy: -209.680 Base-Backbone interact. energy: -0.033 local terms energy: -205.190205 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -61.567 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -627.756536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.756536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.011469 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -189.681 Base-Backbone interact. energy: -1.556 local terms energy: -194.060363 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -613.143891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.143891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525262 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -187.703 Base-Backbone interact. energy: 0.300 local terms energy: -162.235926 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -593.713549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232145 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.088 local terms energy: -173.998621 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.132 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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -540.037204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499503 (E_RNA) where: Base-Base interactions energy: -370.980 where: short stacking energy: -166.577 Base-Backbone interact. energy: -1.082 local terms energy: -168.437040 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -741.162439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.162439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.375219 (E_RNA) where: Base-Base interactions energy: -513.276 where: short stacking energy: -230.924 Base-Backbone interact. energy: -0.791 local terms energy: -227.308378 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -67.649 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -710.666312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.666312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.859300 (E_RNA) where: Base-Base interactions energy: -488.504 where: short stacking energy: -205.907 Base-Backbone interact. energy: -0.010 local terms energy: -222.344676 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -700.755476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.755476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.650160 (E_RNA) where: Base-Base interactions energy: -476.953 where: short stacking energy: -225.463 Base-Backbone interact. energy: -0.588 local terms energy: -224.108966 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -63.721 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -684.486766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.486766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.904139 (E_RNA) where: Base-Base interactions energy: -475.298 where: short stacking energy: -217.009 Base-Backbone interact. energy: 0.162 local terms energy: -209.768071 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -668.608714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.608714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.095673 (E_RNA) where: Base-Base interactions energy: -455.105 where: short stacking energy: -213.007 Base-Backbone interact. energy: -0.286 local terms energy: -213.704666 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -63.462 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -654.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.360287 (E_RNA) where: Base-Base interactions energy: -454.896 where: short stacking energy: -199.482 Base-Backbone interact. energy: -0.661 local terms energy: -199.803163 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -632.355998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.355998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.376111 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -194.005 Base-Backbone interact. energy: -0.491 local terms energy: -192.054096 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -56.965 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -609.781612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.393917 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -197.326 Base-Backbone interact. energy: -1.133 local terms energy: -180.072111 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -593.323330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792182 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -187.868 Base-Backbone interact. energy: 2.186 local terms energy: -172.084636 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -528.013744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623177 (E_RNA) where: Base-Base interactions energy: -352.867 where: short stacking energy: -161.680 Base-Backbone interact. energy: 0.327 local terms energy: -178.083093 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 2.609 (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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -733.272147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.272147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.677858 (E_RNA) where: Base-Base interactions energy: -504.504 where: short stacking energy: -244.032 Base-Backbone interact. energy: -0.298 local terms energy: -228.875709 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -66.269 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -716.625976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.625976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.417848 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -231.759 Base-Backbone interact. energy: 0.938 local terms energy: -227.303974 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -690.594598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.594598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.149809 (E_RNA) where: Base-Base interactions energy: -471.676 where: short stacking energy: -216.461 Base-Backbone interact. energy: -2.043 local terms energy: -218.430755 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -59.563 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: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -677.536722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.536722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.903593 (E_RNA) where: Base-Base interactions energy: -471.775 where: short stacking energy: -221.590 Base-Backbone interact. energy: -0.728 local terms energy: -205.400661 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -667.084496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.293259 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -208.201 Base-Backbone interact. energy: 0.175 local terms energy: -211.721457 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -56.109 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -643.022491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.022491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.231457 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -202.761 Base-Backbone interact. energy: -0.183 local terms energy: -208.684402 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -55.648 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -626.667836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.667836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.593840 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -194.975 Base-Backbone interact. energy: 2.616 local terms energy: -190.765004 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -604.881738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752532 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -180.646 Base-Backbone interact. energy: -0.243 local terms energy: -196.906506 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -581.528853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.528853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493150 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -175.355 Base-Backbone interact. energy: 0.011 local terms energy: -188.559503 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -53.782 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: 364 Temperature: 1.350000 Total energy: -530.438064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102732 (E_RNA) where: Base-Base interactions energy: -365.225 where: short stacking energy: -168.438 Base-Backbone interact. energy: -1.092 local terms energy: -167.786136 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -738.678397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.678397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.116294 (E_RNA) where: Base-Base interactions energy: -510.116 where: short stacking energy: -247.515 Base-Backbone interact. energy: -0.164 local terms energy: -228.836075 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -70.452 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -704.829576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.829576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.078854 (E_RNA) where: Base-Base interactions energy: -479.720 where: short stacking energy: -220.666 Base-Backbone interact. energy: 0.141 local terms energy: -225.500183 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -711.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.573378 (E_RNA) where: Base-Base interactions energy: -489.976 where: short stacking energy: -238.160 Base-Backbone interact. energy: -1.496 local terms energy: -221.101887 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -67.551 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -672.605826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.605826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.505671 (E_RNA) where: Base-Base interactions energy: -459.211 where: short stacking energy: -215.724 Base-Backbone interact. energy: 0.219 local terms energy: -214.513801 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -640.973695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.973695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.631136 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -187.528 Base-Backbone interact. energy: -0.837 local terms energy: -209.571530 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -53.779 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -665.855555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.855555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.640316 (E_RNA) where: Base-Base interactions energy: -468.681 where: short stacking energy: -210.341 Base-Backbone interact. energy: -0.207 local terms energy: -197.752466 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -630.332149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.332149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.504820 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -195.533 Base-Backbone interact. energy: -0.051 local terms energy: -185.882660 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -54.255 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -609.206272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.716422 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -189.043 Base-Backbone interact. energy: -1.159 local terms energy: -180.068267 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -55.406 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -591.283190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821668 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.303 local terms energy: -186.843520 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -44.753 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -518.767707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.767707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065946 (E_RNA) where: Base-Base interactions energy: -358.937 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.654 local terms energy: -160.474340 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -41.327 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -743.532476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.532476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.785433 (E_RNA) where: Base-Base interactions energy: -503.526 where: short stacking energy: -240.085 Base-Backbone interact. energy: -0.801 local terms energy: -239.458738 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -706.876687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.876687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.092110 (E_RNA) where: Base-Base interactions energy: -482.103 where: short stacking energy: -223.954 Base-Backbone interact. energy: -0.567 local terms energy: -224.421721 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -697.037179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.037179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.468307 (E_RNA) where: Base-Base interactions energy: -467.462 where: short stacking energy: -213.125 Base-Backbone interact. energy: -0.330 local terms energy: -229.676352 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -57.976 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: 366 Temperature: 1.050000 Total energy: -689.651616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.651616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.490592 (E_RNA) where: Base-Base interactions energy: -470.726 where: short stacking energy: -213.036 Base-Backbone interact. energy: -0.501 local terms energy: -219.263202 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -648.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.156509 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -203.476 Base-Backbone interact. energy: -0.889 local terms energy: -202.178352 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -56.912 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -628.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.705073 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -179.196 Base-Backbone interact. energy: -0.250 local terms energy: -201.723250 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -55.134 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -636.670542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.670542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.848953 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -196.031 Base-Backbone interact. energy: -0.113 local terms energy: -201.803166 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -597.920535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355455 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -184.305 Base-Backbone interact. energy: -0.016 local terms energy: -190.782075 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -587.800398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187078 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -182.353 Base-Backbone interact. energy: -0.371 local terms energy: -178.749055 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -529.093249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.093249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.417963 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.179 local terms energy: -165.925901 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 5.325 (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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -738.042803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.042803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.459933 (E_RNA) where: Base-Base interactions energy: -508.149 where: short stacking energy: -242.174 Base-Backbone interact. energy: -0.801 local terms energy: -229.510019 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -70.109 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: 367 Temperature: 0.950000 Total energy: -726.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.316532 (E_RNA) where: Base-Base interactions energy: -499.363 where: short stacking energy: -233.463 Base-Backbone interact. energy: 0.135 local terms energy: -228.089032 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -698.377266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.377266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.803824 (E_RNA) where: Base-Base interactions energy: -474.908 where: short stacking energy: -207.047 Base-Backbone interact. energy: -0.493 local terms energy: -223.402779 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -667.728810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.728810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.287942 (E_RNA) where: Base-Base interactions energy: -460.874 where: short stacking energy: -195.893 Base-Backbone interact. energy: -0.340 local terms energy: -207.073925 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -62.534 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -653.811611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.811611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.003406 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -211.240 Base-Backbone interact. energy: 0.714 local terms energy: -211.924267 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -64.792 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -645.211690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.211690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.921423 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -210.335 Base-Backbone interact. energy: -0.809 local terms energy: -198.159877 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -624.065329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.065329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569522 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.097 local terms energy: -195.268633 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -602.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562262 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -183.673 Base-Backbone interact. energy: -2.003 local terms energy: -179.601230 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -594.659029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116449 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -180.344 Base-Backbone interact. energy: -0.459 local terms energy: -185.584505 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -583.135210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113551 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.021 local terms energy: -198.426953 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.384 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -733.017024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.017024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.347332 (E_RNA) where: Base-Base interactions energy: -502.366 where: short stacking energy: -231.112 Base-Backbone interact. energy: -0.461 local terms energy: -230.519862 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -690.251573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.251573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.586120 (E_RNA) where: Base-Base interactions energy: -474.269 where: short stacking energy: -219.670 Base-Backbone interact. energy: -0.014 local terms energy: -216.303340 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -66.619 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: 368 Temperature: 1.000000 Total energy: -688.946960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.946960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.465293 (E_RNA) where: Base-Base interactions energy: -464.627 where: short stacking energy: -219.816 Base-Backbone interact. energy: -0.010 local terms energy: -224.828019 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -683.586113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.586113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.041053 (E_RNA) where: Base-Base interactions energy: -463.535 where: short stacking energy: -204.383 Base-Backbone interact. energy: -0.616 local terms energy: -219.890088 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -66.648 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -662.628590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.628590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.072906 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.495 local terms energy: -190.846482 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -62.710 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -651.625077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.625077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.001755 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -206.612 Base-Backbone interact. energy: -0.099 local terms energy: -201.193632 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -53.990 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -599.252146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.990132 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -196.726 Base-Backbone interact. energy: -0.437 local terms energy: -195.622534 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.039 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -627.528767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.528767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.015585 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -203.039 Base-Backbone interact. energy: 0.457 local terms energy: -191.170726 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -58.525 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -599.095660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530303 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -186.561 Base-Backbone interact. energy: -0.622 local terms energy: -175.282329 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.691 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -563.373846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914200 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -167.592 Base-Backbone interact. energy: 2.900 local terms energy: -162.990571 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -45.943 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -735.812120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.812120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.694427 (E_RNA) where: Base-Base interactions energy: -502.429 where: short stacking energy: -236.674 Base-Backbone interact. energy: 1.822 local terms energy: -236.087704 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -702.233838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.233838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.216855 (E_RNA) where: Base-Base interactions energy: -477.800 where: short stacking energy: -226.347 Base-Backbone interact. energy: 0.040 local terms energy: -225.456383 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -66.913 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -691.002791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.002791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.525740 (E_RNA) where: Base-Base interactions energy: -480.876 where: short stacking energy: -222.268 Base-Backbone interact. energy: -0.917 local terms energy: -209.732826 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -65.504 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -671.057216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.057216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.644770 (E_RNA) where: Base-Base interactions energy: -474.811 where: short stacking energy: -217.082 Base-Backbone interact. energy: -0.506 local terms energy: -196.327165 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -56.610 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -655.633125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.633125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.880447 (E_RNA) where: Base-Base interactions energy: -452.155 where: short stacking energy: -205.469 Base-Backbone interact. energy: -0.136 local terms energy: -203.589739 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -640.613293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.613293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.398867 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -187.507 Base-Backbone interact. energy: -0.564 local terms energy: -206.570537 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -626.701994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.701994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.158279 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -190.575 Base-Backbone interact. energy: 0.437 local terms energy: -198.046200 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -594.897473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362823 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -188.848 Base-Backbone interact. energy: 2.015 local terms energy: -191.950232 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -56.991 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -613.899135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.368212 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -188.590 Base-Backbone interact. energy: 0.130 local terms energy: -185.413922 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -576.181329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344903 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -176.699 Base-Backbone interact. energy: -0.983 local terms energy: -174.042827 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 4.164 (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: 370 Temperature: 0.900000 Total energy: -744.319489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.319489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.531546 (E_RNA) where: Base-Base interactions energy: -505.737 where: short stacking energy: -240.770 Base-Backbone interact. energy: -1.261 local terms energy: -237.533124 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -71.637 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -697.905365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.905365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.159415 (E_RNA) where: Base-Base interactions energy: -479.157 where: short stacking energy: -222.848 Base-Backbone interact. energy: -0.050 local terms energy: -218.952427 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -684.395423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.395423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.531070 (E_RNA) where: Base-Base interactions energy: -468.366 where: short stacking energy: -208.062 Base-Backbone interact. energy: -0.525 local terms energy: -215.639750 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -669.350263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.350263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.282466 (E_RNA) where: Base-Base interactions energy: -457.194 where: short stacking energy: -215.836 Base-Backbone interact. energy: -0.119 local terms energy: -212.969169 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -648.677319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.677319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.382702 (E_RNA) where: Base-Base interactions energy: -451.928 where: short stacking energy: -211.797 Base-Backbone interact. energy: -0.489 local terms energy: -196.965141 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -650.085703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.085703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.612039 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -202.593 Base-Backbone interact. energy: -0.399 local terms energy: -202.727773 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -610.432401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204430 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -181.350 Base-Backbone interact. energy: -1.037 local terms energy: -184.668078 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -46.751 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -626.095314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.095314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.495400 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -198.978 Base-Backbone interact. energy: 0.663 local terms energy: -192.550600 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -621.474616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.474616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.740999 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -186.806 Base-Backbone interact. energy: -0.855 local terms energy: -188.038837 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -552.933728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071885 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -160.133 Base-Backbone interact. energy: 0.505 local terms energy: -173.021049 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -42.480 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -731.041794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.041794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.742664 (E_RNA) where: Base-Base interactions energy: -504.144 where: short stacking energy: -233.265 Base-Backbone interact. energy: -0.300 local terms energy: -227.299637 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -71.578 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -708.147621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.147621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.465826 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -213.829 Base-Backbone interact. energy: -0.753 local terms energy: -225.219790 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -65.476 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -696.835219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.835219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.319242 (E_RNA) where: Base-Base interactions energy: -461.747 where: short stacking energy: -211.589 Base-Backbone interact. energy: -0.122 local terms energy: -235.449614 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -63.150 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -674.975092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.975092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.409454 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -209.252 Base-Backbone interact. energy: 0.866 local terms energy: -222.604461 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -657.904794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.904794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.849959 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -199.110 Base-Backbone interact. energy: -0.660 local terms energy: -201.860134 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -58.594 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -643.217566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.522364 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -198.681 Base-Backbone interact. energy: -1.286 local terms energy: -197.768963 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -640.479274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.479274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.217348 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -200.523 Base-Backbone interact. energy: -1.075 local terms energy: -199.153857 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -59.976 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -613.873132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.873132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.350095 (E_RNA) where: Base-Base interactions energy: -445.930 where: short stacking energy: -197.696 Base-Backbone interact. energy: 0.363 local terms energy: -168.782846 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -617.811033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307320 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -195.069 Base-Backbone interact. energy: -0.703 local terms energy: -194.481594 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -579.229437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692315 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.756 local terms energy: -169.797441 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -716.174447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.375943 (E_RNA) where: Base-Base interactions energy: -491.851 where: short stacking energy: -228.405 Base-Backbone interact. energy: -0.042 local terms energy: -224.483785 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -62.654 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -707.215516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.382753 (E_RNA) where: Base-Base interactions energy: -491.388 where: short stacking energy: -230.494 Base-Backbone interact. energy: -0.139 local terms energy: -215.855406 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -65.980 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: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -706.525505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.525505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.285200 (E_RNA) where: Base-Base interactions energy: -494.563 where: short stacking energy: -224.063 Base-Backbone interact. energy: 1.871 local terms energy: -214.593387 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -63.981 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -664.696694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.696694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.029983 (E_RNA) where: Base-Base interactions energy: -461.131 where: short stacking energy: -205.533 Base-Backbone interact. energy: 0.257 local terms energy: -205.156095 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -55.821 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -650.552131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.552131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.786065 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -195.850 Base-Backbone interact. energy: -0.120 local terms energy: -213.999841 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -663.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.345563 (E_RNA) where: Base-Base interactions energy: -448.201 where: short stacking energy: -204.031 Base-Backbone interact. energy: -0.854 local terms energy: -215.290978 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -60.015 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -623.489883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.489883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.328903 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -199.998 Base-Backbone interact. energy: -0.367 local terms energy: -192.125694 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -625.414097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.970586 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -194.272 Base-Backbone interact. energy: -0.006 local terms energy: -188.471242 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -581.406477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955840 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -176.458 Base-Backbone interact. energy: 2.506 local terms energy: -172.364222 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.615 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -546.493951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.142304 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.252 local terms energy: -168.698388 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -724.561802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.561802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009377 (E_RNA) where: Base-Base interactions energy: -488.939 where: short stacking energy: -230.450 Base-Backbone interact. energy: -0.719 local terms energy: -235.351151 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -65.280 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -697.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.819444 (E_RNA) where: Base-Base interactions energy: -475.267 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.363 local terms energy: -222.188936 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -714.939522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.939522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.130711 (E_RNA) where: Base-Base interactions energy: -490.388 where: short stacking energy: -224.034 Base-Backbone interact. energy: 0.588 local terms energy: -225.330741 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -670.791597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.791597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.219218 (E_RNA) where: Base-Base interactions energy: -456.080 where: short stacking energy: -213.106 Base-Backbone interact. energy: -0.116 local terms energy: -215.023100 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -58.817 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: 373 Temperature: 1.100000 Total energy: -662.457689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.457689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.710691 (E_RNA) where: Base-Base interactions energy: -459.192 where: short stacking energy: -209.350 Base-Backbone interact. energy: -0.383 local terms energy: -203.135607 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -54.526 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: 373 Temperature: 1.150000 Total energy: -656.269620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.269620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.616791 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -205.619 Base-Backbone interact. energy: 0.542 local terms energy: -208.833623 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -50.410 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -640.511863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.511863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.714776 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -192.630 Base-Backbone interact. energy: 0.757 local terms energy: -203.888060 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -53.954 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -618.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.038120 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -197.645 Base-Backbone interact. energy: 0.825 local terms energy: -186.767470 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -607.429736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781498 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -174.580 Base-Backbone interact. energy: -0.096 local terms energy: -195.052309 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -580.839697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862222 (E_RNA) where: Base-Base interactions energy: -399.291 where: short stacking energy: -174.196 Base-Backbone interact. energy: -1.163 local terms energy: -181.407972 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -739.325984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.594725 (E_RNA) where: Base-Base interactions energy: -519.143 where: short stacking energy: -235.904 Base-Backbone interact. energy: -0.132 local terms energy: -220.320000 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -65.405 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -700.835764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.835764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.567590 (E_RNA) where: Base-Base interactions energy: -481.935 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.856 local terms energy: -218.776427 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -65.333 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -702.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.153663 (E_RNA) where: Base-Base interactions energy: -471.881 where: short stacking energy: -221.159 Base-Backbone interact. energy: -0.148 local terms energy: -231.125544 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -66.863 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -669.227341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.227341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.652929 (E_RNA) where: Base-Base interactions energy: -454.059 where: short stacking energy: -208.419 Base-Backbone interact. energy: -0.231 local terms energy: -215.362728 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -60.026 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -644.951138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.951138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.669925 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -201.603 Base-Backbone interact. energy: -0.541 local terms energy: -200.574659 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -646.843480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.843480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.349002 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.670 local terms energy: -220.043347 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -63.051 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -644.880704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.880704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.448306 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -205.267 Base-Backbone interact. energy: -0.037 local terms energy: -197.155372 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -605.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887107 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -192.440 Base-Backbone interact. energy: -0.273 local terms energy: -186.594907 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -598.209400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406616 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.573 local terms energy: -180.349421 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -542.324808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.324808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504583 (E_RNA) where: Base-Base interactions energy: -360.242 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.937 local terms energy: -182.325032 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 1.180 (S_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: 375 Temperature: 0.900000 Total energy: -724.793572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.989261 (E_RNA) where: Base-Base interactions energy: -491.682 where: short stacking energy: -227.563 Base-Backbone interact. energy: -0.026 local terms energy: -233.281707 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -721.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.189761 (E_RNA) where: Base-Base interactions energy: -493.441 where: short stacking energy: -226.849 Base-Backbone interact. energy: -0.051 local terms energy: -228.698299 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -65.877 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -710.645807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.645807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.886379 (E_RNA) where: Base-Base interactions energy: -485.684 where: short stacking energy: -227.224 Base-Backbone interact. energy: -0.384 local terms energy: -224.817793 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -653.954174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.954174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.104221 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -206.569 Base-Backbone interact. energy: 0.019 local terms energy: -209.294509 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -57.560 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -668.641529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.641529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.541314 (E_RNA) where: Base-Base interactions energy: -454.483 where: short stacking energy: -197.344 Base-Backbone interact. energy: -1.427 local terms energy: -213.630934 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -638.720030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.720030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138322 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.266 local terms energy: -201.739425 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -56.554 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -638.300070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.300070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.172673 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -189.439 Base-Backbone interact. energy: -0.927 local terms energy: -200.980894 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -627.498001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.498001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.925890 (E_RNA) where: Base-Base interactions energy: -452.756 where: short stacking energy: -196.298 Base-Backbone interact. energy: 2.080 local terms energy: -177.250188 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -611.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950697 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -191.210 Base-Backbone interact. energy: -1.029 local terms energy: -181.310179 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -546.174505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949104 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -153.371 Base-Backbone interact. energy: 2.026 local terms energy: -162.644370 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -725.970058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.970058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.187776 (E_RNA) where: Base-Base interactions energy: -495.147 where: short stacking energy: -229.916 Base-Backbone interact. energy: -1.192 local terms energy: -229.848660 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -716.912390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.912390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.394324 (E_RNA) where: Base-Base interactions energy: -490.072 where: short stacking energy: -232.817 Base-Backbone interact. energy: -0.682 local terms energy: -226.639749 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -713.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.629878 (E_RNA) where: Base-Base interactions energy: -487.791 where: short stacking energy: -227.360 Base-Backbone interact. energy: -1.008 local terms energy: -225.831317 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -67.241 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -679.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.633746 (E_RNA) where: Base-Base interactions energy: -480.289 where: short stacking energy: -212.789 Base-Backbone interact. energy: 0.624 local terms energy: -199.968903 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -55.323 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: 376 Temperature: 1.100000 Total energy: -657.729220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.306199 (E_RNA) where: Base-Base interactions energy: -457.172 where: short stacking energy: -199.236 Base-Backbone interact. energy: 2.466 local terms energy: -203.600385 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -655.969070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.969070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.793074 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -209.058 Base-Backbone interact. energy: 0.421 local terms energy: -209.650438 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -631.915177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.915177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.452111 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -180.879 Base-Backbone interact. energy: -0.353 local terms energy: -202.707124 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -56.913 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -610.424101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.424101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.955698 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.606 local terms energy: -172.044232 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -53.743 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -619.497365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.497365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.207274 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.720 local terms energy: -191.508784 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -52.317 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: 376 Temperature: 1.350000 Total energy: -539.310628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.713137 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -169.819 Base-Backbone interact. energy: -1.101 local terms energy: -174.694905 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -726.203688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.203688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.382407 (E_RNA) where: Base-Base interactions energy: -497.809 where: short stacking energy: -229.210 Base-Backbone interact. energy: -1.167 local terms energy: -227.406802 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -69.182 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -728.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.837153 (E_RNA) where: Base-Base interactions energy: -499.741 where: short stacking energy: -240.441 Base-Backbone interact. energy: -0.913 local terms energy: -228.183492 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -690.514314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.514314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.776387 (E_RNA) where: Base-Base interactions energy: -484.205 where: short stacking energy: -212.892 Base-Backbone interact. energy: 1.011 local terms energy: -207.582758 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -54.345 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -662.495612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.495612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.791582 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -209.486 Base-Backbone interact. energy: -0.201 local terms energy: -211.361690 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -60.698 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -653.763900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.763900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.180106 (E_RNA) where: Base-Base interactions energy: -465.878 where: short stacking energy: -202.652 Base-Backbone interact. energy: -1.281 local terms energy: -187.021432 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.999 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -647.185016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.185016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.657686 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -206.049 Base-Backbone interact. energy: -0.512 local terms energy: -206.099848 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -56.772 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: 377 Temperature: 1.200000 Total energy: -626.010376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.010376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.938891 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -199.866 Base-Backbone interact. energy: 0.804 local terms energy: -187.889418 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -53.192 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -628.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.170054 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -182.008 Base-Backbone interact. energy: -0.182 local terms energy: -200.023785 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -52.727 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -609.737373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.737373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351991 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -198.075 Base-Backbone interact. energy: 0.382 local terms energy: -180.259866 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -542.922490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736227 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -167.370 Base-Backbone interact. energy: 1.148 local terms energy: -149.701319 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -739.167603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.167603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.550239 (E_RNA) where: Base-Base interactions energy: -504.556 where: short stacking energy: -226.043 Base-Backbone interact. energy: -0.011 local terms energy: -234.982754 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -728.621078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.621078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.986813 (E_RNA) where: Base-Base interactions energy: -488.382 where: short stacking energy: -240.242 Base-Backbone interact. energy: -0.017 local terms energy: -240.587944 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -75.281 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -686.119159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.119159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.375682 (E_RNA) where: Base-Base interactions energy: -479.364 where: short stacking energy: -216.255 Base-Backbone interact. energy: -0.075 local terms energy: -206.936332 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -63.498 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -676.606299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.606299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.806437 (E_RNA) where: Base-Base interactions energy: -467.927 where: short stacking energy: -223.384 Base-Backbone interact. energy: -0.119 local terms energy: -209.760956 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -56.041 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -659.986426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.986426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.224013 (E_RNA) where: Base-Base interactions energy: -450.633 where: short stacking energy: -204.892 Base-Backbone interact. energy: 1.336 local terms energy: -210.926681 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -638.091976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.091976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.598703 (E_RNA) where: Base-Base interactions energy: -460.668 where: short stacking energy: -216.552 Base-Backbone interact. energy: 0.782 local terms energy: -178.712479 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -618.686977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.686977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.163269 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -180.710 Base-Backbone interact. energy: 1.778 local terms energy: -199.830351 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -613.316159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.316159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.013127 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -183.615 Base-Backbone interact. energy: -0.245 local terms energy: -181.427366 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.535 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -557.256708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.256708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368111 (E_RNA) where: Base-Base interactions energy: -387.888 where: short stacking energy: -184.048 Base-Backbone interact. energy: 2.390 local terms energy: -175.870263 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -593.000929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.470793 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -190.102 Base-Backbone interact. energy: -1.265 local terms energy: -178.965152 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -43.425 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -733.088141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.088141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.458510 (E_RNA) where: Base-Base interactions energy: -508.370 where: short stacking energy: -251.657 Base-Backbone interact. energy: -0.196 local terms energy: -224.892894 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -69.743 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: 379 Temperature: 0.950000 Total energy: -708.680487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.680487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.813813 (E_RNA) where: Base-Base interactions energy: -490.275 where: short stacking energy: -227.089 Base-Backbone interact. energy: -0.308 local terms energy: -218.230998 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -64.824 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -715.591367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.591367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.820250 (E_RNA) where: Base-Base interactions energy: -483.226 where: short stacking energy: -221.771 Base-Backbone interact. energy: -0.149 local terms energy: -232.444594 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -684.662163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.662163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.947426 (E_RNA) where: Base-Base interactions energy: -480.387 where: short stacking energy: -215.259 Base-Backbone interact. energy: -1.924 local terms energy: -202.636248 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -66.280 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -683.123381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.123381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.687063 (E_RNA) where: Base-Base interactions energy: -474.646 where: short stacking energy: -222.281 Base-Backbone interact. energy: -0.301 local terms energy: -208.740384 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -648.932740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.932740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.412725 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.972 local terms energy: -202.366434 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -629.149908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.149908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.314010 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.718 local terms energy: -193.054951 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -599.414034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020557 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.050 local terms energy: -190.486876 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -551.743335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793492 (E_RNA) where: Base-Base interactions energy: -375.598 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.570 local terms energy: -178.625688 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 3.050 (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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -580.555632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.555632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119558 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.771 local terms energy: -179.280252 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -734.323768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.323768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.715998 (E_RNA) where: Base-Base interactions energy: -492.606 where: short stacking energy: -235.739 Base-Backbone interact. energy: -1.522 local terms energy: -240.588239 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -716.213103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.213103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.695366 (E_RNA) where: Base-Base interactions energy: -498.800 where: short stacking energy: -223.017 Base-Backbone interact. energy: -0.088 local terms energy: -217.807670 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -699.673013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.673013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.211112 (E_RNA) where: Base-Base interactions energy: -482.781 where: short stacking energy: -215.936 Base-Backbone interact. energy: -1.453 local terms energy: -215.976180 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -59.321 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: 380 Temperature: 1.050000 Total energy: -682.748865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.748865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.067289 (E_RNA) where: Base-Base interactions energy: -473.116 where: short stacking energy: -221.872 Base-Backbone interact. energy: 0.755 local terms energy: -210.706362 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -681.379827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.379827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.334964 (E_RNA) where: Base-Base interactions energy: -468.058 where: short stacking energy: -219.120 Base-Backbone interact. energy: -1.530 local terms energy: -212.746676 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -65.074 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -625.255115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.255115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.292643 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -192.196 Base-Backbone interact. energy: -0.233 local terms energy: -202.801149 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -619.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.463533 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -192.313 Base-Backbone interact. energy: -1.190 local terms energy: -186.679539 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -624.491438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.491438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.607921 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -201.038 Base-Backbone interact. energy: 0.721 local terms energy: -195.211593 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -575.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417047 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.384 local terms energy: -189.087467 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -54.969 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -546.354911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011784 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.176 local terms energy: -172.802177 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -731.704912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.972118 (E_RNA) where: Base-Base interactions energy: -493.911 where: short stacking energy: -235.826 Base-Backbone interact. energy: -0.214 local terms energy: -237.847495 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -69.658 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -701.077229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.077229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.449971 (E_RNA) where: Base-Base interactions energy: -472.502 where: short stacking energy: -224.035 Base-Backbone interact. energy: -0.932 local terms energy: -228.015995 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -701.592119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.592119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.817315 (E_RNA) where: Base-Base interactions energy: -474.123 where: short stacking energy: -219.591 Base-Backbone interact. energy: -0.777 local terms energy: -226.917901 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -681.938178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.938178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.272900 (E_RNA) where: Base-Base interactions energy: -464.338 where: short stacking energy: -216.417 Base-Backbone interact. energy: -0.155 local terms energy: -217.780195 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -665.440162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.440162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.217937 (E_RNA) where: Base-Base interactions energy: -457.312 where: short stacking energy: -216.406 Base-Backbone interact. energy: 2.295 local terms energy: -211.200264 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -60.779 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -655.966883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.390709 (E_RNA) where: Base-Base interactions energy: -451.505 where: short stacking energy: -205.612 Base-Backbone interact. energy: -0.253 local terms energy: -204.632520 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -58.066 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -627.457606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.655670 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -188.836 Base-Backbone interact. energy: -0.157 local terms energy: -193.842429 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -609.869234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.584806 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.310 local terms energy: -195.123291 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -589.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116116 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -183.428 Base-Backbone interact. energy: -0.092 local terms energy: -178.458616 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -615.050758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.208973 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -185.951 Base-Backbone interact. energy: 0.457 local terms energy: -196.778234 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -731.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.556618 (E_RNA) where: Base-Base interactions energy: -501.407 where: short stacking energy: -233.278 Base-Backbone interact. energy: -0.039 local terms energy: -230.110263 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -709.079855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.079855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.459429 (E_RNA) where: Base-Base interactions energy: -483.724 where: short stacking energy: -220.969 Base-Backbone interact. energy: -0.934 local terms energy: -224.800880 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -68.194 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -694.117824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.117824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.773915 (E_RNA) where: Base-Base interactions energy: -477.607 where: short stacking energy: -225.903 Base-Backbone interact. energy: -0.979 local terms energy: -216.187653 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -670.342885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.342885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.506718 (E_RNA) where: Base-Base interactions energy: -467.694 where: short stacking energy: -207.791 Base-Backbone interact. energy: 0.593 local terms energy: -203.405684 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -655.741233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.741233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.522606 (E_RNA) where: Base-Base interactions energy: -458.964 where: short stacking energy: -205.409 Base-Backbone interact. energy: -0.648 local terms energy: -196.910073 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -648.528884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.528884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.914552 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -198.390 Base-Backbone interact. energy: -0.313 local terms energy: -206.654428 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -56.230 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -635.287849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.287849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635018 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -188.239 Base-Backbone interact. energy: 2.380 local terms energy: -208.259300 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -588.028644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606100 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.601 local terms energy: -186.268594 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.560 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -615.915005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.915005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.697489 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -186.862 Base-Backbone interact. energy: 0.019 local terms energy: -186.774112 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -572.456985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770539 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.088 local terms energy: -177.905410 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -742.746440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.746440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.357422 (E_RNA) where: Base-Base interactions energy: -497.357 where: short stacking energy: -234.116 Base-Backbone interact. energy: 0.046 local terms energy: -246.046836 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -696.940146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.940146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.152595 (E_RNA) where: Base-Base interactions energy: -491.298 where: short stacking energy: -224.166 Base-Backbone interact. energy: 0.306 local terms energy: -206.160765 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -58.468 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -709.219006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.219006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.336930 (E_RNA) where: Base-Base interactions energy: -478.260 where: short stacking energy: -218.025 Base-Backbone interact. energy: -1.476 local terms energy: -229.601035 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -66.068 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: 383 Temperature: 1.050000 Total energy: -686.012838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.012838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512542 (E_RNA) where: Base-Base interactions energy: -469.623 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.179 local terms energy: -216.710783 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -61.976 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -661.961620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.961620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.361997 (E_RNA) where: Base-Base interactions energy: -458.087 where: short stacking energy: -210.971 Base-Backbone interact. energy: -0.184 local terms energy: -204.091513 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -58.437 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -636.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.243866 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -179.669 Base-Backbone interact. energy: 2.397 local terms energy: -209.310960 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -54.754 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -624.023077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.023077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.199784 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -184.597 Base-Backbone interact. energy: -0.379 local terms energy: -191.649329 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -51.318 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -600.306387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957457 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -174.961 Base-Backbone interact. energy: -1.128 local terms energy: -182.712745 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.323 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -606.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614091 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -189.696 Base-Backbone interact. energy: -0.571 local terms energy: -180.428348 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -53.564 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -576.553570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097641 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -179.158 Base-Backbone interact. energy: -0.742 local terms energy: -174.311640 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -743.864588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.864588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819735 (E_RNA) where: Base-Base interactions energy: -504.537 where: short stacking energy: -235.948 Base-Backbone interact. energy: -1.245 local terms energy: -239.038136 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -67.743 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -700.976811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.976811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.174039 (E_RNA) where: Base-Base interactions energy: -483.688 where: short stacking energy: -218.304 Base-Backbone interact. energy: -0.170 local terms energy: -217.315367 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -693.798185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.086215 (E_RNA) where: Base-Base interactions energy: -479.727 where: short stacking energy: -214.816 Base-Backbone interact. energy: -1.315 local terms energy: -213.044988 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -699.427157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.427157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.646606 (E_RNA) where: Base-Base interactions energy: -484.452 where: short stacking energy: -222.643 Base-Backbone interact. energy: -0.152 local terms energy: -215.042540 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -663.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.333354 (E_RNA) where: Base-Base interactions energy: -458.705 where: short stacking energy: -206.334 Base-Backbone interact. energy: 0.318 local terms energy: -206.946149 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -60.497 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -635.168484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.168484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.659142 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -203.791 Base-Backbone interact. energy: -0.248 local terms energy: -193.573260 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -56.976 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: 384 Temperature: 1.200000 Total energy: -620.179861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.179861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605675 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -199.152 Base-Backbone interact. energy: 1.971 local terms energy: -188.271057 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -610.358344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.358344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.031360 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -178.607 Base-Backbone interact. energy: 4.575 local terms energy: -199.626557 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 1.673 (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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -621.387757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.100110 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -197.791 Base-Backbone interact. energy: -0.300 local terms energy: -187.701432 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -583.134182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091269 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.750 local terms energy: -189.770918 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.061 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -735.406853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.406853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.551007 (E_RNA) where: Base-Base interactions energy: -503.851 where: short stacking energy: -236.889 Base-Backbone interact. energy: -1.413 local terms energy: -230.286435 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -67.723 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -706.234513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.234513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.561222 (E_RNA) where: Base-Base interactions energy: -472.308 where: short stacking energy: -216.538 Base-Backbone interact. energy: -0.580 local terms energy: -233.673217 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -65.111 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -678.286854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.286854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.079884 (E_RNA) where: Base-Base interactions energy: -472.179 where: short stacking energy: -211.916 Base-Backbone interact. energy: -0.485 local terms energy: -206.415708 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -56.779 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -673.948036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.948036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.306203 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -212.144 Base-Backbone interact. energy: -0.198 local terms energy: -192.976304 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -54.241 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -671.646864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.646864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.028192 (E_RNA) where: Base-Base interactions energy: -457.607 where: short stacking energy: -208.082 Base-Backbone interact. energy: -0.869 local terms energy: -213.551810 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -62.217 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -643.548013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.548013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.698239 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -201.261 Base-Backbone interact. energy: -0.671 local terms energy: -203.748926 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -55.736 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -647.592513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.592513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.010352 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -196.203 Base-Backbone interact. energy: 0.358 local terms energy: -202.113158 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -58.500 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -636.811805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.811805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.093491 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -195.156 Base-Backbone interact. energy: 0.054 local terms energy: -201.006357 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -58.749 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -600.354053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188031 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -186.927 Base-Backbone interact. energy: -0.327 local terms energy: -185.958993 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.941 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -590.524557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603923 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -183.847 Base-Backbone interact. energy: -1.035 local terms energy: -187.261978 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -53.734 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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -736.976648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.976648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.362624 (E_RNA) where: Base-Base interactions energy: -496.674 where: short stacking energy: -242.509 Base-Backbone interact. energy: -0.687 local terms energy: -240.000970 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -70.859 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -721.373946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.373946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.762129 (E_RNA) where: Base-Base interactions energy: -488.458 where: short stacking energy: -228.206 Base-Backbone interact. energy: -0.018 local terms energy: -233.286173 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -68.624 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -722.123458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.123458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.218534 (E_RNA) where: Base-Base interactions energy: -503.520 where: short stacking energy: -230.830 Base-Backbone interact. energy: 1.149 local terms energy: -219.847249 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -62.003 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -674.852595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.852595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.115011 (E_RNA) where: Base-Base interactions energy: -466.307 where: short stacking energy: -212.023 Base-Backbone interact. energy: -0.647 local terms energy: -208.161642 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -664.250094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.250094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.675613 (E_RNA) where: Base-Base interactions energy: -458.020 where: short stacking energy: -203.825 Base-Backbone interact. energy: -1.552 local terms energy: -205.103642 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -632.766205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.766205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.556221 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -192.143 Base-Backbone interact. energy: -0.627 local terms energy: -199.418219 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -632.493373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.493373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.775059 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -197.605 Base-Backbone interact. energy: 0.055 local terms energy: -197.142413 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -606.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248044 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -189.279 Base-Backbone interact. energy: -0.609 local terms energy: -176.851620 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -602.102756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.102756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084350 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -186.112 Base-Backbone interact. energy: -0.670 local terms energy: -184.280455 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -584.916275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318861 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -188.610 Base-Backbone interact. energy: -1.882 local terms energy: -184.550584 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -733.015667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.015667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.532931 (E_RNA) where: Base-Base interactions energy: -514.775 where: short stacking energy: -249.958 Base-Backbone interact. energy: -0.809 local terms energy: -217.949503 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -721.766764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.766764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.505502 (E_RNA) where: Base-Base interactions energy: -498.205 where: short stacking energy: -221.049 Base-Backbone interact. energy: -0.902 local terms energy: -223.397983 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -703.511596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.511596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.132978 (E_RNA) where: Base-Base interactions energy: -487.494 where: short stacking energy: -210.551 Base-Backbone interact. energy: -0.905 local terms energy: -215.734046 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -670.550027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.550027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.992385 (E_RNA) where: Base-Base interactions energy: -467.032 where: short stacking energy: -214.051 Base-Backbone interact. energy: -1.981 local terms energy: -201.979223 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -657.744040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.744040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.938383 (E_RNA) where: Base-Base interactions energy: -453.968 where: short stacking energy: -193.458 Base-Backbone interact. energy: -1.105 local terms energy: -202.865641 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -646.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.869672 (E_RNA) where: Base-Base interactions energy: -458.236 where: short stacking energy: -207.951 Base-Backbone interact. energy: -1.565 local terms energy: -187.069403 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -58.616 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -626.038273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.038273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.450300 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.096 local terms energy: -188.232127 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -620.882208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.882208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.447024 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -190.659 Base-Backbone interact. energy: -0.033 local terms energy: -191.562845 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -53.103 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -586.472605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964816 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -175.569 Base-Backbone interact. energy: 5.113 local terms energy: -191.289595 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -560.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332719 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -169.921 Base-Backbone interact. energy: 0.808 local terms energy: -155.130081 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -740.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.040349 (E_RNA) where: Base-Base interactions energy: -495.826 where: short stacking energy: -241.322 Base-Backbone interact. energy: -0.638 local terms energy: -244.576316 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -63.435 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -722.862948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.862948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.030207 (E_RNA) where: Base-Base interactions energy: -498.305 where: short stacking energy: -235.854 Base-Backbone interact. energy: -1.313 local terms energy: -223.412589 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -66.618 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -684.695134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.695134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.150503 (E_RNA) where: Base-Base interactions energy: -469.900 where: short stacking energy: -216.091 Base-Backbone interact. energy: -0.080 local terms energy: -215.170405 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -683.362300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.362300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.680970 (E_RNA) where: Base-Base interactions energy: -473.761 where: short stacking energy: -216.802 Base-Backbone interact. energy: -0.707 local terms energy: -209.213111 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -61.599 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -668.375036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.375036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.215483 (E_RNA) where: Base-Base interactions energy: -462.038 where: short stacking energy: -202.973 Base-Backbone interact. energy: 0.600 local terms energy: -208.777427 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -668.470405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.470405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.858433 (E_RNA) where: Base-Base interactions energy: -460.022 where: short stacking energy: -214.043 Base-Backbone interact. energy: -0.711 local terms energy: -208.126207 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -57.313 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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -624.419727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.419727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.874217 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -193.450 Base-Backbone interact. energy: -1.610 local terms energy: -187.578018 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.575 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -626.313872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.313872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.849106 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -191.663 Base-Backbone interact. energy: -0.189 local terms energy: -198.685610 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -55.142 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -599.722288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387919 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -189.326 Base-Backbone interact. energy: -1.282 local terms energy: -192.030524 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -599.478033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.676214 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -176.016 Base-Backbone interact. energy: -0.446 local terms energy: -185.875830 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -732.668930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.668930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.829296 (E_RNA) where: Base-Base interactions energy: -506.985 where: short stacking energy: -236.183 Base-Backbone interact. energy: -1.743 local terms energy: -224.100919 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -68.286 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: 389 Temperature: 0.950000 Total energy: -707.991290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.991290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.240674 (E_RNA) where: Base-Base interactions energy: -496.712 where: short stacking energy: -226.689 Base-Backbone interact. energy: -0.049 local terms energy: -211.479480 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -696.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.864654 (E_RNA) where: Base-Base interactions energy: -473.417 where: short stacking energy: -219.910 Base-Backbone interact. energy: -0.010 local terms energy: -223.438257 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -65.307 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -673.438842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.438842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.771196 (E_RNA) where: Base-Base interactions energy: -454.866 where: short stacking energy: -201.641 Base-Backbone interact. energy: -0.559 local terms energy: -218.346139 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -671.496265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.496265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.689946 (E_RNA) where: Base-Base interactions energy: -460.050 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.339 local terms energy: -211.300219 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -660.502719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.502719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.843157 (E_RNA) where: Base-Base interactions energy: -457.164 where: short stacking energy: -211.405 Base-Backbone interact. energy: 1.001 local terms energy: -204.680932 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -610.411125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.411125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.059545 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -182.629 Base-Backbone interact. energy: -0.134 local terms energy: -195.568005 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -51.879 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -619.426185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.426185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.969892 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -193.008 Base-Backbone interact. energy: 0.577 local terms energy: -195.700424 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -599.894091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478826 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -188.411 Base-Backbone interact. energy: -0.200 local terms energy: -179.808399 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -539.940962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.027071 (E_RNA) where: Base-Base interactions energy: -374.398 where: short stacking energy: -149.767 Base-Backbone interact. energy: 4.389 local terms energy: -171.018666 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -721.725772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.725772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.950905 (E_RNA) where: Base-Base interactions energy: -487.019 where: short stacking energy: -233.463 Base-Backbone interact. energy: -0.514 local terms energy: -234.417245 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -66.101 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -706.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.225490 (E_RNA) where: Base-Base interactions energy: -480.940 where: short stacking energy: -200.521 Base-Backbone interact. energy: 0.283 local terms energy: -226.568704 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -59.919 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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -683.794481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.794481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.018472 (E_RNA) where: Base-Base interactions energy: -475.741 where: short stacking energy: -216.218 Base-Backbone interact. energy: 1.354 local terms energy: -209.631587 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -680.351551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.351551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.173251 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -217.179 Base-Backbone interact. energy: -0.148 local terms energy: -208.726313 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -59.773 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -672.453952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.453952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.729364 (E_RNA) where: Base-Base interactions energy: -465.792 where: short stacking energy: -215.679 Base-Backbone interact. energy: -0.231 local terms energy: -206.706513 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -648.782901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.782901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.272849 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -203.013 Base-Backbone interact. energy: -1.610 local terms energy: -208.392508 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -56.762 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -647.205122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.205122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.629920 (E_RNA) where: Base-Base interactions energy: -442.519 where: short stacking energy: -205.672 Base-Backbone interact. energy: 0.404 local terms energy: -205.515605 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -57.593 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -613.364439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.089711 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -183.570 Base-Backbone interact. energy: 0.848 local terms energy: -184.985802 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -604.913229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.778119 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -185.574 Base-Backbone interact. energy: -0.839 local terms energy: -187.827685 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -59.943 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -574.113857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.113857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243898 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.388 local terms energy: -166.052296 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -726.442842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.442842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.966944 (E_RNA) where: Base-Base interactions energy: -499.105 where: short stacking energy: -231.966 Base-Backbone interact. energy: -0.140 local terms energy: -227.721531 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -68.169 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -692.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.584925 (E_RNA) where: Base-Base interactions energy: -470.461 where: short stacking energy: -219.376 Base-Backbone interact. energy: -1.427 local terms energy: -220.697334 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -61.413 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -697.526852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.526852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.831790 (E_RNA) where: Base-Base interactions energy: -484.982 where: short stacking energy: -229.272 Base-Backbone interact. energy: 1.262 local terms energy: -214.111637 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -682.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.335174 (E_RNA) where: Base-Base interactions energy: -473.572 where: short stacking energy: -218.401 Base-Backbone interact. energy: -0.151 local terms energy: -209.612106 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -55.460 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -675.345508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.703394 (E_RNA) where: Base-Base interactions energy: -465.991 where: short stacking energy: -214.939 Base-Backbone interact. energy: -0.382 local terms energy: -209.330588 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -628.695906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.695906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.681472 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -204.107 Base-Backbone interact. energy: -1.184 local terms energy: -189.022187 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -638.144636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.144636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.952982 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -211.419 Base-Backbone interact. energy: -0.088 local terms energy: -193.728134 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -621.615104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.615104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.693945 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -195.812 Base-Backbone interact. energy: -0.528 local terms energy: -187.344351 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -611.775227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.953059 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.098 local terms energy: -209.749519 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -59.064 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -541.451511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520587 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -172.610 Base-Backbone interact. energy: 0.899 local terms energy: -160.369136 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 4.069 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -719.203318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.203318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.579928 (E_RNA) where: Base-Base interactions energy: -495.366 where: short stacking energy: -241.733 Base-Backbone interact. energy: 0.420 local terms energy: -224.634078 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -69.208 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -691.823385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.823385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.380635 (E_RNA) where: Base-Base interactions energy: -479.206 where: short stacking energy: -215.798 Base-Backbone interact. energy: -0.688 local terms energy: -212.486325 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -706.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.974246 (E_RNA) where: Base-Base interactions energy: -495.102 where: short stacking energy: -234.506 Base-Backbone interact. energy: 0.066 local terms energy: -211.938497 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -687.981276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.981276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.381568 (E_RNA) where: Base-Base interactions energy: -466.249 where: short stacking energy: -215.284 Base-Backbone interact. energy: 0.087 local terms energy: -222.219674 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -643.610440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.610440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.092931 (E_RNA) where: Base-Base interactions energy: -455.325 where: short stacking energy: -185.508 Base-Backbone interact. energy: -1.193 local terms energy: -188.575134 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -54.037 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -621.638931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.638931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.367754 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.281 local terms energy: -194.875841 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -639.166351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.166351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.937294 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -195.523 Base-Backbone interact. energy: -0.117 local terms energy: -215.510876 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -616.569611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.569611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.969265 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.360 local terms energy: -187.619034 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -598.795161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426293 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -184.349 Base-Backbone interact. energy: -1.008 local terms energy: -186.468545 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -55.538 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -559.145917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279119 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -154.435 Base-Backbone interact. energy: -1.817 local terms energy: -165.590605 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -720.784068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.784068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.010199 (E_RNA) where: Base-Base interactions energy: -496.263 where: short stacking energy: -235.257 Base-Backbone interact. energy: -1.128 local terms energy: -223.618883 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -708.862779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.862779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.964105 (E_RNA) where: Base-Base interactions energy: -486.893 where: short stacking energy: -225.053 Base-Backbone interact. energy: -0.627 local terms energy: -221.444024 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -67.148 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -688.106349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.106349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.268364 (E_RNA) where: Base-Base interactions energy: -475.635 where: short stacking energy: -213.126 Base-Backbone interact. energy: -0.117 local terms energy: -212.515843 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -692.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.256140 (E_RNA) where: Base-Base interactions energy: -474.712 where: short stacking energy: -203.514 Base-Backbone interact. energy: -0.683 local terms energy: -217.861362 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -63.190 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: 393 Temperature: 1.100000 Total energy: -662.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.085141 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -213.588 Base-Backbone interact. energy: -0.052 local terms energy: -215.763612 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -640.425321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.425321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.817075 (E_RNA) where: Base-Base interactions energy: -458.701 where: short stacking energy: -196.579 Base-Backbone interact. energy: -0.091 local terms energy: -182.024834 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -56.356 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -634.592293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.592293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.059752 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -195.471 Base-Backbone interact. energy: 0.041 local terms energy: -191.529118 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -53.088 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -622.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.858375 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -184.760 Base-Backbone interact. energy: -0.186 local terms energy: -194.642608 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -585.822336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569732 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -187.451 Base-Backbone interact. energy: 0.948 local terms energy: -176.405937 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.714 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -573.278244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.278244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273412 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -163.014 Base-Backbone interact. energy: 0.510 local terms energy: -185.390110 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -44.452 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -735.355670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.355670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.572924 (E_RNA) where: Base-Base interactions energy: -501.210 where: short stacking energy: -228.467 Base-Backbone interact. energy: -0.769 local terms energy: -233.594094 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -69.119 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -700.942279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.942279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.332635 (E_RNA) where: Base-Base interactions energy: -469.015 where: short stacking energy: -217.583 Base-Backbone interact. energy: -0.073 local terms energy: -232.244320 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -66.816 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -683.192794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.192794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.281248 (E_RNA) where: Base-Base interactions energy: -463.385 where: short stacking energy: -192.264 Base-Backbone interact. energy: 0.033 local terms energy: -219.928939 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -62.697 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -677.407839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.407839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.597823 (E_RNA) where: Base-Base interactions energy: -474.546 where: short stacking energy: -225.869 Base-Backbone interact. energy: -0.114 local terms energy: -202.938556 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -61.622 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -664.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.189576 (E_RNA) where: Base-Base interactions energy: -455.725 where: short stacking energy: -214.898 Base-Backbone interact. energy: -0.464 local terms energy: -209.000385 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -648.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.776129 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -204.903 Base-Backbone interact. energy: -0.009 local terms energy: -204.459339 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -63.059 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -633.564048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.564048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.855358 (E_RNA) where: Base-Base interactions energy: -446.795 where: short stacking energy: -194.868 Base-Backbone interact. energy: -0.949 local terms energy: -186.111112 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -608.823229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.823229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677022 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -193.722 Base-Backbone interact. energy: 0.256 local terms energy: -187.506354 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -55.698 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -584.706878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373899 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.502 local terms energy: -187.971859 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -571.292219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732728 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.329 local terms energy: -165.329874 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -724.898209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.898209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.180756 (E_RNA) where: Base-Base interactions energy: -491.993 where: short stacking energy: -232.804 Base-Backbone interact. energy: -0.841 local terms energy: -232.346358 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -725.348904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.348904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.486688 (E_RNA) where: Base-Base interactions energy: -519.788 where: short stacking energy: -228.340 Base-Backbone interact. energy: -0.099 local terms energy: -205.599426 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -704.007664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.007664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.288009 (E_RNA) where: Base-Base interactions energy: -496.666 where: short stacking energy: -225.986 Base-Backbone interact. energy: -0.033 local terms energy: -207.588840 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -62.601 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -683.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.115813 (E_RNA) where: Base-Base interactions energy: -467.469 where: short stacking energy: -205.396 Base-Backbone interact. energy: -0.686 local terms energy: -217.960872 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 2.505 (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: 395 Temperature: 1.100000 Total energy: -658.036266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.036266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.408104 (E_RNA) where: Base-Base interactions energy: -453.787 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.639 local terms energy: -203.982357 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -61.719 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: 395 Temperature: 1.150000 Total energy: -652.379265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.379265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.987612 (E_RNA) where: Base-Base interactions energy: -452.591 where: short stacking energy: -199.583 Base-Backbone interact. energy: -0.142 local terms energy: -200.254526 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -56.125 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -624.550410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.196907 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -192.075 Base-Backbone interact. energy: -0.766 local terms energy: -189.640228 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -52.964 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -596.176397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893333 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.086 local terms energy: -182.101708 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.533 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -605.354867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.736902 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -189.977 Base-Backbone interact. energy: -0.154 local terms energy: -174.310256 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -551.106516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594054 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.722 local terms energy: -162.022253 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -731.963744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.963744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.357651 (E_RNA) where: Base-Base interactions energy: -509.347 where: short stacking energy: -233.182 Base-Backbone interact. energy: -0.142 local terms energy: -222.867999 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -63.213 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -707.263646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.263646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.404471 (E_RNA) where: Base-Base interactions energy: -492.739 where: short stacking energy: -229.482 Base-Backbone interact. energy: -0.245 local terms energy: -214.419972 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -707.595736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.595736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.855362 (E_RNA) where: Base-Base interactions energy: -490.291 where: short stacking energy: -221.036 Base-Backbone interact. energy: -0.024 local terms energy: -217.540538 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -680.998928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.998928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.169299 (E_RNA) where: Base-Base interactions energy: -476.898 where: short stacking energy: -217.438 Base-Backbone interact. energy: 4.056 local terms energy: -208.327527 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -56.552 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -651.914067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.914067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.728748 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -198.947 Base-Backbone interact. energy: -0.085 local terms energy: -208.148031 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -59.984 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -666.633335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.633335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.028144 (E_RNA) where: Base-Base interactions energy: -458.706 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.065 local terms energy: -208.257229 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -59.265 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -643.707562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.707562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.218127 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -204.772 Base-Backbone interact. energy: -1.027 local terms energy: -203.885348 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -63.901 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -581.127545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967632 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -178.762 Base-Backbone interact. energy: 0.232 local terms energy: -184.830730 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -590.106503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713090 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.047 local terms energy: -176.395293 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -563.273397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849548 (E_RNA) where: Base-Base interactions energy: -391.012 where: short stacking energy: -180.134 Base-Backbone interact. energy: -0.411 local terms energy: -173.427135 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -45.086 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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -736.473818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.473818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.626345 (E_RNA) where: Base-Base interactions energy: -502.659 where: short stacking energy: -219.281 Base-Backbone interact. energy: -1.065 local terms energy: -232.902862 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -67.653 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: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -720.067191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.067191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.274523 (E_RNA) where: Base-Base interactions energy: -488.924 where: short stacking energy: -228.584 Base-Backbone interact. energy: -0.110 local terms energy: -232.240504 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -677.172603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.172603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.406488 (E_RNA) where: Base-Base interactions energy: -465.624 where: short stacking energy: -206.012 Base-Backbone interact. energy: -0.735 local terms energy: -211.047500 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -689.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.501932 (E_RNA) where: Base-Base interactions energy: -466.426 where: short stacking energy: -208.474 Base-Backbone interact. energy: 1.397 local terms energy: -224.472544 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -644.906759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.906759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.427220 (E_RNA) where: Base-Base interactions energy: -445.748 where: short stacking energy: -212.408 Base-Backbone interact. energy: -0.374 local terms energy: -199.304832 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -59.689 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -651.019442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.019442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.464224 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -201.536 Base-Backbone interact. energy: -0.141 local terms energy: -209.575605 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -60.870 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: 397 Temperature: 1.200000 Total energy: -653.446328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.446328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.154804 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -201.942 Base-Backbone interact. energy: -0.568 local terms energy: -206.560844 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -61.702 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -611.883870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162475 (E_RNA) where: Base-Base interactions energy: -449.248 where: short stacking energy: -201.595 Base-Backbone interact. energy: -0.966 local terms energy: -161.949067 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -51.629 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -592.123252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856918 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -171.083 Base-Backbone interact. energy: -2.500 local terms energy: -191.797537 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -562.051387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372640 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -164.644 Base-Backbone interact. energy: 3.142 local terms energy: -162.190778 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -750.101819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.348849 (E_RNA) where: Base-Base interactions energy: -517.020 where: short stacking energy: -248.094 Base-Backbone interact. energy: -0.027 local terms energy: -233.301799 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -68.189 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -723.783711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.783711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.201857 (E_RNA) where: Base-Base interactions energy: -505.877 where: short stacking energy: -216.498 Base-Backbone interact. energy: -0.148 local terms energy: -218.176591 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -693.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.378108 (E_RNA) where: Base-Base interactions energy: -480.373 where: short stacking energy: -215.515 Base-Backbone interact. energy: -0.880 local terms energy: -212.125616 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -671.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.949628 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -203.749 Base-Backbone interact. energy: -0.149 local terms energy: -209.710666 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -62.877 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -662.883952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.883952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.167033 (E_RNA) where: Base-Base interactions energy: -465.316 where: short stacking energy: -214.362 Base-Backbone interact. energy: 0.388 local terms energy: -198.239132 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -56.385 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -635.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.652408 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -188.687 Base-Backbone interact. energy: -0.223 local terms energy: -196.602687 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -618.789648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.789648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.540964 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -199.989 Base-Backbone interact. energy: -0.052 local terms energy: -193.761812 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -57.092 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -612.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071311 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -193.675 Base-Backbone interact. energy: 0.091 local terms energy: -183.855391 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.578 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -588.055627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366068 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -182.470 Base-Backbone interact. energy: 1.515 local terms energy: -183.492124 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -555.577781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.577781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823773 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -162.231 Base-Backbone interact. energy: 0.386 local terms energy: -179.214858 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -43.885 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -737.734064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.734064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.081509 (E_RNA) where: Base-Base interactions energy: -496.004 where: short stacking energy: -236.296 Base-Backbone interact. energy: -0.430 local terms energy: -241.647193 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -693.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.043180 (E_RNA) where: Base-Base interactions energy: -467.307 where: short stacking energy: -210.458 Base-Backbone interact. energy: -2.856 local terms energy: -223.880997 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -719.466398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.466398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.547448 (E_RNA) where: Base-Base interactions energy: -508.046 where: short stacking energy: -226.111 Base-Backbone interact. energy: -0.049 local terms energy: -211.451844 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -676.056070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.056070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.336149 (E_RNA) where: Base-Base interactions energy: -462.825 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.330 local terms energy: -213.181125 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -661.569314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.569314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.952949 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -194.134 Base-Backbone interact. energy: -0.349 local terms energy: -201.027303 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -55.064 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -641.337506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.337506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.887202 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -204.264 Base-Backbone interact. energy: -0.701 local terms energy: -197.186172 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -61.046 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -628.585466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.585466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.752448 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -196.966 Base-Backbone interact. energy: -0.561 local terms energy: -199.533586 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -613.388061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.388061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732715 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.626 local terms energy: -195.335177 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -57.932 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -603.388709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997447 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -195.814 Base-Backbone interact. energy: -0.191 local terms energy: -169.928727 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -547.298284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.298284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621036 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.152 local terms energy: -171.122225 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -39.780 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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -720.197493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.197493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.417364 (E_RNA) where: Base-Base interactions energy: -486.507 where: short stacking energy: -223.605 Base-Backbone interact. energy: -0.591 local terms energy: -233.318717 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -63.591 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -725.146043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.146043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.845264 (E_RNA) where: Base-Base interactions energy: -494.031 where: short stacking energy: -238.163 Base-Backbone interact. energy: -0.910 local terms energy: -230.904598 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -687.371071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.371071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.796764 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.997 local terms energy: -206.093499 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -670.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.174381 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -207.995 Base-Backbone interact. energy: -0.516 local terms energy: -213.858348 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -58.065 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: 400 Temperature: 1.100000 Total energy: -674.036122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.036122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.820797 (E_RNA) where: Base-Base interactions energy: -466.910 where: short stacking energy: -219.596 Base-Backbone interact. energy: 1.778 local terms energy: -209.688818 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -61.490 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -661.166408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.166408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.452096 (E_RNA) where: Base-Base interactions energy: -451.242 where: short stacking energy: -209.674 Base-Backbone interact. energy: -0.402 local terms energy: -210.807633 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -616.447396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.447396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276934 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -195.631 Base-Backbone interact. energy: -0.419 local terms energy: -189.039878 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -615.311143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042002 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -185.179 Base-Backbone interact. energy: -1.664 local terms energy: -186.234866 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -606.242666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.955852 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -183.379 Base-Backbone interact. energy: -0.074 local terms energy: -180.723490 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -58.485 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -556.962523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.962523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780517 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -177.890 Base-Backbone interact. energy: 0.541 local terms energy: -161.393555 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.987 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -714.681123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.681123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.088903 (E_RNA) where: Base-Base interactions energy: -476.823 where: short stacking energy: -214.734 Base-Backbone interact. energy: -0.453 local terms energy: -237.813112 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -715.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.213659 (E_RNA) where: Base-Base interactions energy: -493.919 where: short stacking energy: -225.639 Base-Backbone interact. energy: -0.634 local terms energy: -220.660244 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -692.654513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.654513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.015056 (E_RNA) where: Base-Base interactions energy: -483.116 where: short stacking energy: -211.052 Base-Backbone interact. energy: -1.073 local terms energy: -208.826241 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -58.649 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -657.404842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.404842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.866943 (E_RNA) where: Base-Base interactions energy: -460.807 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.913 local terms energy: -196.147283 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -51.428 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: 401 Temperature: 1.100000 Total energy: -664.112541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.305054 (E_RNA) where: Base-Base interactions energy: -463.972 where: short stacking energy: -214.918 Base-Backbone interact. energy: -0.166 local terms energy: -200.167384 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -652.105238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.105238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.060939 (E_RNA) where: Base-Base interactions energy: -448.201 where: short stacking energy: -207.143 Base-Backbone interact. energy: -0.139 local terms energy: -204.720754 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -63.024 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -642.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.024180 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -192.655 Base-Backbone interact. energy: 0.217 local terms energy: -207.165336 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -610.936222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.970836 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -193.315 Base-Backbone interact. energy: 1.772 local terms energy: -197.038493 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -54.241 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -574.434621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911733 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -181.811 Base-Backbone interact. energy: -0.298 local terms energy: -164.935825 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -548.967446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620386 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.361 local terms energy: -174.713406 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -43.407 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -722.329685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.329685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.834806 (E_RNA) where: Base-Base interactions energy: -491.131 where: short stacking energy: -227.770 Base-Backbone interact. energy: -0.835 local terms energy: -230.868016 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -721.503930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.503930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.956210 (E_RNA) where: Base-Base interactions energy: -496.026 where: short stacking energy: -229.791 Base-Backbone interact. energy: 0.012 local terms energy: -225.941979 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -680.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.067656 (E_RNA) where: Base-Base interactions energy: -463.579 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.009 local terms energy: -217.479531 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -59.097 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -687.467854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.467854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.466282 (E_RNA) where: Base-Base interactions energy: -487.422 where: short stacking energy: -197.192 Base-Backbone interact. energy: -0.280 local terms energy: -200.763993 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -668.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.941284 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -195.434 Base-Backbone interact. energy: -0.966 local terms energy: -222.605858 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -59.335 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -651.318281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.318281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.808950 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -196.698 Base-Backbone interact. energy: -0.121 local terms energy: -212.417244 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -64.055 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -624.384923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.326076 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -199.079 Base-Backbone interact. energy: 4.350 local terms energy: -194.842907 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -58.441 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: 402 Temperature: 1.250000 Total energy: -616.290290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864043 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -197.490 Base-Backbone interact. energy: -0.640 local terms energy: -176.341532 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -51.561 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -567.490787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564155 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -169.580 Base-Backbone interact. energy: 2.190 local terms energy: -178.384577 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -573.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695801 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.373 local terms energy: -160.230946 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -737.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.849580 (E_RNA) where: Base-Base interactions energy: -500.793 where: short stacking energy: -232.227 Base-Backbone interact. energy: -0.877 local terms energy: -236.179697 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -694.279277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.279277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.429039 (E_RNA) where: Base-Base interactions energy: -482.369 where: short stacking energy: -221.644 Base-Backbone interact. energy: -0.385 local terms energy: -211.675734 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -706.057707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.057707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.677213 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -225.444 Base-Backbone interact. energy: -0.167 local terms energy: -212.812496 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -690.086472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.086472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.417319 (E_RNA) where: Base-Base interactions energy: -480.585 where: short stacking energy: -198.246 Base-Backbone interact. energy: -0.478 local terms energy: -209.354280 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -56.589 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: 403 Temperature: 1.100000 Total energy: -668.052813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.452812 (E_RNA) where: Base-Base interactions energy: -467.444 where: short stacking energy: -208.003 Base-Backbone interact. energy: -0.034 local terms energy: -200.974263 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -654.619636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.619636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.288720 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -199.548 Base-Backbone interact. energy: -0.424 local terms energy: -217.688928 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -57.778 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -636.160179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.160179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456800 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -178.807 Base-Backbone interact. energy: -0.428 local terms energy: -205.485684 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -54.245 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -608.195234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597719 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -183.800 Base-Backbone interact. energy: 0.128 local terms energy: -184.815008 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -577.448387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557138 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.672 local terms energy: -176.218185 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -584.467743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074924 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.041 local terms energy: -179.439950 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -714.105467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.105467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.527737 (E_RNA) where: Base-Base interactions energy: -480.206 where: short stacking energy: -221.934 Base-Backbone interact. energy: -1.981 local terms energy: -232.340202 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -702.872141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.872141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.003423 (E_RNA) where: Base-Base interactions energy: -486.278 where: short stacking energy: -231.230 Base-Backbone interact. energy: 2.166 local terms energy: -218.891445 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -675.891536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.891536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.064773 (E_RNA) where: Base-Base interactions energy: -463.661 where: short stacking energy: -206.104 Base-Backbone interact. energy: -1.379 local terms energy: -211.024071 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -676.001246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.194546 (E_RNA) where: Base-Base interactions energy: -461.560 where: short stacking energy: -193.356 Base-Backbone interact. energy: -0.254 local terms energy: -214.379791 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -55.040 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -647.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.836703 (E_RNA) where: Base-Base interactions energy: -450.672 where: short stacking energy: -209.592 Base-Backbone interact. energy: -1.036 local terms energy: -196.129624 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -646.500745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.500745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.507759 (E_RNA) where: Base-Base interactions energy: -451.512 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.568 local terms energy: -195.427735 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -58.552 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: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -621.920164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.920164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.031509 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -195.084 Base-Backbone interact. energy: -0.130 local terms energy: -189.029828 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -616.440473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.747130 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -189.863 Base-Backbone interact. energy: -0.219 local terms energy: -183.357617 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -593.902816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.902816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851102 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -188.291 Base-Backbone interact. energy: -0.085 local terms energy: -173.407098 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -576.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715037 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -164.884 Base-Backbone interact. energy: 0.155 local terms energy: -174.556278 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -710.810271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.810271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.445377 (E_RNA) where: Base-Base interactions energy: -482.465 where: short stacking energy: -218.085 Base-Backbone interact. energy: -0.012 local terms energy: -228.968253 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -730.099257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.099257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.298875 (E_RNA) where: Base-Base interactions energy: -505.579 where: short stacking energy: -234.278 Base-Backbone interact. energy: 0.287 local terms energy: -225.006798 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -66.219 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -699.410942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.410942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.694621 (E_RNA) where: Base-Base interactions energy: -488.296 where: short stacking energy: -219.190 Base-Backbone interact. energy: -0.419 local terms energy: -210.979766 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -59.597 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -680.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.158185 (E_RNA) where: Base-Base interactions energy: -468.081 where: short stacking energy: -208.556 Base-Backbone interact. energy: -1.625 local terms energy: -211.451575 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -675.488973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.488973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.285924 (E_RNA) where: Base-Base interactions energy: -473.758 where: short stacking energy: -215.697 Base-Backbone interact. energy: -0.604 local terms energy: -201.924154 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -59.110 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -665.838780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.838780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.318256 (E_RNA) where: Base-Base interactions energy: -464.050 where: short stacking energy: -213.324 Base-Backbone interact. energy: -0.295 local terms energy: -201.972710 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -58.216 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -623.540330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.540330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.481013 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -193.548 Base-Backbone interact. energy: 0.174 local terms energy: -198.618481 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -57.778 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: 405 Temperature: 1.250000 Total energy: -607.778402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.666323 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -192.301 Base-Backbone interact. energy: -0.828 local terms energy: -180.553660 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -53.274 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -601.921013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435363 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.990 local terms energy: -192.734215 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -50.238 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -568.146815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.146815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295754 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -180.614 Base-Backbone interact. energy: -0.160 local terms energy: -174.455487 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -48.198 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -736.610189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.610189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.789444 (E_RNA) where: Base-Base interactions energy: -504.298 where: short stacking energy: -237.048 Base-Backbone interact. energy: -0.694 local terms energy: -231.798128 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -67.257 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -709.668451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.668451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.125578 (E_RNA) where: Base-Base interactions energy: -479.728 where: short stacking energy: -213.784 Base-Backbone interact. energy: -1.245 local terms energy: -229.153195 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -667.692024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.692024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.843192 (E_RNA) where: Base-Base interactions energy: -451.591 where: short stacking energy: -201.604 Base-Backbone interact. energy: -0.560 local terms energy: -215.692192 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -59.538 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -676.708866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.708866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.107510 (E_RNA) where: Base-Base interactions energy: -469.572 where: short stacking energy: -222.153 Base-Backbone interact. energy: -0.313 local terms energy: -207.222454 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -681.278930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.278930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.364690 (E_RNA) where: Base-Base interactions energy: -476.303 where: short stacking energy: -220.616 Base-Backbone interact. energy: -0.109 local terms energy: -205.952647 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -62.542 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -644.143151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.143151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.381694 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -194.849 Base-Backbone interact. energy: -0.285 local terms energy: -214.187844 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -615.089266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.089266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.974736 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -188.701 Base-Backbone interact. energy: -0.675 local terms energy: -184.879609 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -600.757047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784993 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -188.960 Base-Backbone interact. energy: 0.529 local terms energy: -200.198396 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -606.476269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.476269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275387 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -176.905 Base-Backbone interact. energy: 1.121 local terms energy: -180.072059 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -580.663614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628677 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.266 local terms energy: -189.721757 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.713 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -737.254119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.254119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.527009 (E_RNA) where: Base-Base interactions energy: -502.584 where: short stacking energy: -246.099 Base-Backbone interact. energy: 0.763 local terms energy: -235.706446 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -710.940015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.358207 (E_RNA) where: Base-Base interactions energy: -481.542 where: short stacking energy: -235.555 Base-Backbone interact. energy: -0.160 local terms energy: -229.656574 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -699.692556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.692556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.892643 (E_RNA) where: Base-Base interactions energy: -480.737 where: short stacking energy: -223.910 Base-Backbone interact. energy: -0.616 local terms energy: -219.540463 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -64.800 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -677.680941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.680941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.075453 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -217.298 Base-Backbone interact. energy: -0.322 local terms energy: -199.488336 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -58.703 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -663.653383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.653383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.369815 (E_RNA) where: Base-Base interactions energy: -449.422 where: short stacking energy: -204.450 Base-Backbone interact. energy: -0.650 local terms energy: -214.298011 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -633.775120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.775120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036108 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -194.527 Base-Backbone interact. energy: -1.578 local terms energy: -192.305178 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -606.719828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.254929 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -181.119 Base-Backbone interact. energy: -0.268 local terms energy: -187.893641 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -51.008 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -617.461383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.461383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.539264 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -202.223 Base-Backbone interact. energy: -1.090 local terms energy: -188.942976 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -55.354 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -596.631584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300425 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -181.944 Base-Backbone interact. energy: -0.542 local terms energy: -183.861752 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -585.255034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563696 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -176.608 Base-Backbone interact. energy: -0.914 local terms energy: -188.738625 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -740.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.732112 (E_RNA) where: Base-Base interactions energy: -498.862 where: short stacking energy: -237.692 Base-Backbone interact. energy: 0.281 local terms energy: -242.151806 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -707.749516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.749516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.828781 (E_RNA) where: Base-Base interactions energy: -481.733 where: short stacking energy: -228.933 Base-Backbone interact. energy: -0.019 local terms energy: -226.077055 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -66.748 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -683.259360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.259360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.005323 (E_RNA) where: Base-Base interactions energy: -467.520 where: short stacking energy: -215.528 Base-Backbone interact. energy: -0.307 local terms energy: -216.177983 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -58.053 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -671.225927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.225927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.638346 (E_RNA) where: Base-Base interactions energy: -462.390 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.047 local terms energy: -209.201289 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -668.521240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.924393 (E_RNA) where: Base-Base interactions energy: -455.902 where: short stacking energy: -212.221 Base-Backbone interact. energy: -0.702 local terms energy: -212.320714 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -60.903 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -647.025696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.025696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.010279 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -197.163 Base-Backbone interact. energy: -0.129 local terms energy: -206.582535 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -621.769011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.769011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.670723 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -192.277 Base-Backbone interact. energy: -0.073 local terms energy: -189.121289 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -56.866 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -572.571669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798183 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.168 local terms energy: -172.658505 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -42.968 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -605.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387640 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -191.274 Base-Backbone interact. energy: -0.580 local terms energy: -177.436180 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -586.644644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000921 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -181.272 Base-Backbone interact. energy: -0.168 local terms energy: -182.297771 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -729.325696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.325696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.607232 (E_RNA) where: Base-Base interactions energy: -499.771 where: short stacking energy: -244.610 Base-Backbone interact. energy: 1.639 local terms energy: -231.475577 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -70.356 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -709.619764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.619764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.983507 (E_RNA) where: Base-Base interactions energy: -493.800 where: short stacking energy: -232.322 Base-Backbone interact. energy: -0.601 local terms energy: -215.582594 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -65.979 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -698.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.470937 (E_RNA) where: Base-Base interactions energy: -487.210 where: short stacking energy: -218.614 Base-Backbone interact. energy: -0.086 local terms energy: -211.174307 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -64.173 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -660.548229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.548229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.968032 (E_RNA) where: Base-Base interactions energy: -459.389 where: short stacking energy: -207.112 Base-Backbone interact. energy: 0.777 local terms energy: -202.355153 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -54.400 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -659.345568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.345568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.473906 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -193.623 Base-Backbone interact. energy: 0.892 local terms energy: -216.330480 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -58.168 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -662.093826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.093826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.262096 (E_RNA) where: Base-Base interactions energy: -462.144 where: short stacking energy: -192.939 Base-Backbone interact. energy: 0.077 local terms energy: -200.194433 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -620.050856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.050856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731804 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -184.273 Base-Backbone interact. energy: 0.231 local terms energy: -188.733271 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -46.902 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -616.716944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.716944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.610822 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -196.279 Base-Backbone interact. energy: -0.524 local terms energy: -182.115070 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -62.300 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -567.078950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971680 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -160.624 Base-Backbone interact. energy: -4.129 local terms energy: -176.411740 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -590.586671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379994 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.005 local terms energy: -177.288420 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -52.850 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: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -729.338220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.338220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.523674 (E_RNA) where: Base-Base interactions energy: -496.693 where: short stacking energy: -228.041 Base-Backbone interact. energy: -0.007 local terms energy: -232.823371 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -706.072474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.072474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.302492 (E_RNA) where: Base-Base interactions energy: -480.074 where: short stacking energy: -210.096 Base-Backbone interact. energy: -0.835 local terms energy: -225.393978 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -62.282 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -699.102872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.102872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.359693 (E_RNA) where: Base-Base interactions energy: -473.576 where: short stacking energy: -215.976 Base-Backbone interact. energy: -0.541 local terms energy: -225.243133 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -668.359544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.359544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.141556 (E_RNA) where: Base-Base interactions energy: -458.548 where: short stacking energy: -212.803 Base-Backbone interact. energy: -0.019 local terms energy: -210.574855 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -60.764 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -675.562872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.562872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.075412 (E_RNA) where: Base-Base interactions energy: -463.334 where: short stacking energy: -206.152 Base-Backbone interact. energy: 0.981 local terms energy: -213.722388 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -638.579791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.579791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.331002 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -192.530 Base-Backbone interact. energy: -0.461 local terms energy: -208.935625 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -637.240702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.420894 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -203.306 Base-Backbone interact. energy: -0.301 local terms energy: -199.413571 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -627.007658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.007658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.249655 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -186.024 Base-Backbone interact. energy: -0.915 local terms energy: -189.206261 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -52.471 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: 410 Temperature: 1.300000 Total energy: -579.295559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021394 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -186.188 Base-Backbone interact. energy: 0.875 local terms energy: -175.663478 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -551.533161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008809 (E_RNA) where: Base-Base interactions energy: -393.878 where: short stacking energy: -164.863 Base-Backbone interact. energy: -1.164 local terms energy: -156.967353 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -43.047 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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -719.571397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.571397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.781791 (E_RNA) where: Base-Base interactions energy: -488.823 where: short stacking energy: -228.741 Base-Backbone interact. energy: 0.136 local terms energy: -231.094392 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -708.450863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.966164 (E_RNA) where: Base-Base interactions energy: -483.982 where: short stacking energy: -217.672 Base-Backbone interact. energy: -0.329 local terms energy: -224.655618 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -696.828613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.828613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.578841 (E_RNA) where: Base-Base interactions energy: -479.383 where: short stacking energy: -216.036 Base-Backbone interact. energy: 1.593 local terms energy: -219.789466 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -680.431611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.431611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.764443 (E_RNA) where: Base-Base interactions energy: -469.814 where: short stacking energy: -211.045 Base-Backbone interact. energy: -0.172 local terms energy: -210.777869 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -63.037 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -670.320962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.320962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.836337 (E_RNA) where: Base-Base interactions energy: -466.813 where: short stacking energy: -217.703 Base-Backbone interact. energy: 0.710 local terms energy: -204.733652 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -657.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.981003 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.083 local terms energy: -197.590783 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -640.594619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.594619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.079635 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -193.253 Base-Backbone interact. energy: 0.250 local terms energy: -207.137104 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -623.120863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.120863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.525255 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -202.501 Base-Backbone interact. energy: -0.062 local terms energy: -182.771881 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -591.321930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386963 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -185.236 Base-Backbone interact. energy: -0.968 local terms energy: -172.733960 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 2.065 (S_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: -548.086940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011200 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.154 local terms energy: -167.813496 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.793 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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -715.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.000859 (E_RNA) where: Base-Base interactions energy: -496.673 where: short stacking energy: -236.284 Base-Backbone interact. energy: -0.130 local terms energy: -219.197914 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -708.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.506781 (E_RNA) where: Base-Base interactions energy: -484.128 where: short stacking energy: -222.707 Base-Backbone interact. energy: 1.103 local terms energy: -226.481402 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -699.660795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.660795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.934593 (E_RNA) where: Base-Base interactions energy: -493.952 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.198 local terms energy: -205.784023 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -678.751026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.751026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.806000 (E_RNA) where: Base-Base interactions energy: -463.671 where: short stacking energy: -199.476 Base-Backbone interact. energy: -1.062 local terms energy: -214.073001 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -655.315221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.315221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.625634 (E_RNA) where: Base-Base interactions energy: -464.195 where: short stacking energy: -205.607 Base-Backbone interact. energy: -0.116 local terms energy: -191.315356 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -53.397 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -641.550326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.550326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.256831 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -187.011 Base-Backbone interact. energy: 2.256 local terms energy: -219.518765 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -59.064 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -631.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.749564 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -202.749 Base-Backbone interact. energy: -1.909 local terms energy: -184.936060 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 1.952 (S_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: -594.845966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460047 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.281 local terms energy: -178.890785 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -583.577629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912623 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.984 local terms energy: -183.911371 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -44.352 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -527.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164609 (E_RNA) where: Base-Base interactions energy: -375.177 where: short stacking energy: -167.722 Base-Backbone interact. energy: 0.803 local terms energy: -156.791354 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -724.282040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.660242 (E_RNA) where: Base-Base interactions energy: -501.793 where: short stacking energy: -230.779 Base-Backbone interact. energy: -0.441 local terms energy: -222.426152 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -67.569 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -715.778526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.778526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.945704 (E_RNA) where: Base-Base interactions energy: -488.196 where: short stacking energy: -225.697 Base-Backbone interact. energy: -0.293 local terms energy: -227.456177 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -57.865 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -702.429211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.429211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.518641 (E_RNA) where: Base-Base interactions energy: -488.867 where: short stacking energy: -228.585 Base-Backbone interact. energy: -0.102 local terms energy: -213.549790 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -689.231849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.231849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.640480 (E_RNA) where: Base-Base interactions energy: -469.516 where: short stacking energy: -219.430 Base-Backbone interact. energy: -0.941 local terms energy: -219.183123 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -64.053 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -675.714892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.714892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.725679 (E_RNA) where: Base-Base interactions energy: -463.309 where: short stacking energy: -205.572 Base-Backbone interact. energy: 1.160 local terms energy: -214.576578 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -58.641 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -642.005674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.005674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.782540 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -180.075 Base-Backbone interact. energy: 0.849 local terms energy: -215.440963 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -51.499 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -628.355991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.355991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.729773 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -193.100 Base-Backbone interact. energy: -0.107 local terms energy: -196.517360 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -50.875 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -606.280748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784905 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -188.847 Base-Backbone interact. energy: -0.557 local terms energy: -182.864693 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -607.010478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555423 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -192.377 Base-Backbone interact. energy: -0.633 local terms energy: -196.310234 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -538.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056030 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -165.943 Base-Backbone interact. energy: -1.214 local terms energy: -168.285384 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 3.413 (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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -725.397383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.397383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.944636 (E_RNA) where: Base-Base interactions energy: -493.988 where: short stacking energy: -233.851 Base-Backbone interact. energy: -0.011 local terms energy: -231.945419 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -72.690 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -731.285301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.285301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.854475 (E_RNA) where: Base-Base interactions energy: -510.244 where: short stacking energy: -221.161 Base-Backbone interact. energy: 0.348 local terms energy: -221.959215 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -709.732582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.732582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.641063 (E_RNA) where: Base-Base interactions energy: -481.169 where: short stacking energy: -226.124 Base-Backbone interact. energy: -0.731 local terms energy: -228.741439 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -62.513 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -689.308112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.308112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.622561 (E_RNA) where: Base-Base interactions energy: -470.192 where: short stacking energy: -211.867 Base-Backbone interact. energy: 1.404 local terms energy: -220.834011 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -642.235669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.235669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.526371 (E_RNA) where: Base-Base interactions energy: -454.612 where: short stacking energy: -205.677 Base-Backbone interact. energy: -0.821 local terms energy: -187.093418 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -57.013 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -645.827821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.827821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.442475 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.187 local terms energy: -212.115815 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -628.880771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.880771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.041676 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -191.485 Base-Backbone interact. energy: -0.037 local terms energy: -198.079198 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -612.050391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.050391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.442719 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -198.547 Base-Backbone interact. energy: -0.353 local terms energy: -190.634424 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -53.275 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -587.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699858 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -167.461 Base-Backbone interact. energy: 1.027 local terms energy: -186.796542 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.693 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -515.917691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.536498 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.639 local terms energy: -161.077456 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -714.542165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.542165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.972033 (E_RNA) where: Base-Base interactions energy: -487.297 where: short stacking energy: -222.401 Base-Backbone interact. energy: -0.023 local terms energy: -227.652332 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -63.155 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -722.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.439265 (E_RNA) where: Base-Base interactions energy: -496.127 where: short stacking energy: -218.665 Base-Backbone interact. energy: -0.107 local terms energy: -227.205346 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -64.428 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -693.294517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.294517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.908056 (E_RNA) where: Base-Base interactions energy: -489.252 where: short stacking energy: -218.536 Base-Backbone interact. energy: -1.188 local terms energy: -203.468200 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -56.912 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -666.262637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.262637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.571404 (E_RNA) where: Base-Base interactions energy: -450.513 where: short stacking energy: -208.866 Base-Backbone interact. energy: -1.210 local terms energy: -214.847647 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -658.868557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.868557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.616935 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -200.339 Base-Backbone interact. energy: -0.187 local terms energy: -217.903595 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -650.222650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.222650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.368718 (E_RNA) where: Base-Base interactions energy: -449.516 where: short stacking energy: -201.302 Base-Backbone interact. energy: -0.800 local terms energy: -200.053184 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -629.206134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.206134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.856130 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -208.030 Base-Backbone interact. energy: -0.492 local terms energy: -192.178115 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -56.342 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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -609.504631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467976 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -178.159 Base-Backbone interact. energy: -1.493 local terms energy: -188.842554 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -52.051 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -581.019332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283061 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -189.404 Base-Backbone interact. energy: -0.269 local terms energy: -174.395334 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 3.264 (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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -547.455324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689894 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.518 local terms energy: -183.921793 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 5.235 (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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -726.447441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.447441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.744623 (E_RNA) where: Base-Base interactions energy: -507.167 where: short stacking energy: -225.809 Base-Backbone interact. energy: -0.247 local terms energy: -219.330072 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -66.038 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -708.004642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.004642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.137377 (E_RNA) where: Base-Base interactions energy: -493.275 where: short stacking energy: -231.252 Base-Backbone interact. energy: 1.107 local terms energy: -215.969248 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -65.240 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -688.675599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.675599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.001071 (E_RNA) where: Base-Base interactions energy: -471.991 where: short stacking energy: -214.876 Base-Backbone interact. energy: -0.244 local terms energy: -216.765831 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -60.072 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -710.259244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.259244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.546580 (E_RNA) where: Base-Base interactions energy: -481.765 where: short stacking energy: -228.585 Base-Backbone interact. energy: -0.024 local terms energy: -228.756775 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -64.893 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -657.845411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.845411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.101957 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -200.073 Base-Backbone interact. energy: -0.371 local terms energy: -209.612995 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -641.530493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.530493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.177856 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -193.801 Base-Backbone interact. energy: -0.169 local terms energy: -202.085428 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -621.546387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.546387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.059375 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -188.200 Base-Backbone interact. energy: -0.475 local terms energy: -197.479124 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -604.854327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997233 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -194.836 Base-Backbone interact. energy: -0.568 local terms energy: -174.339647 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -51.250 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -595.447255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026102 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -184.932 Base-Backbone interact. energy: -0.460 local terms energy: -188.827962 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.990 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -536.315705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.531799 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.106 local terms energy: -171.100046 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -727.340841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.340841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.575876 (E_RNA) where: Base-Base interactions energy: -493.977 where: short stacking energy: -236.504 Base-Backbone interact. energy: -0.371 local terms energy: -233.227900 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -698.952438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.952438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.869664 (E_RNA) where: Base-Base interactions energy: -479.235 where: short stacking energy: -235.172 Base-Backbone interact. energy: -3.170 local terms energy: -217.464066 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -709.870496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.870496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.425569 (E_RNA) where: Base-Base interactions energy: -483.848 where: short stacking energy: -228.633 Base-Backbone interact. energy: 0.443 local terms energy: -227.021399 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -680.704338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.704338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.024897 (E_RNA) where: Base-Base interactions energy: -463.163 where: short stacking energy: -219.774 Base-Backbone interact. energy: 0.059 local terms energy: -217.921174 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -646.751155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.751155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.033755 (E_RNA) where: Base-Base interactions energy: -449.137 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.653 local terms energy: -197.243719 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -640.463090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.463090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.135803 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -199.628 Base-Backbone interact. energy: -1.459 local terms energy: -195.140069 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -622.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.976097 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -192.178 Base-Backbone interact. energy: -0.202 local terms energy: -179.526328 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -45.602 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -632.195512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.195512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.688962 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -189.598 Base-Backbone interact. energy: 1.201 local terms energy: -207.389437 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -563.103809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424409 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.980 local terms energy: -174.164209 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -42.158 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -523.602148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333118 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.517 local terms energy: -179.860919 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 4.731 (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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -724.278148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.278148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.652607 (E_RNA) where: Base-Base interactions energy: -495.452 where: short stacking energy: -230.499 Base-Backbone interact. energy: -0.104 local terms energy: -229.096923 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -720.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.104288 (E_RNA) where: Base-Base interactions energy: -496.737 where: short stacking energy: -223.669 Base-Backbone interact. energy: -0.608 local terms energy: -223.759535 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -63.311 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -698.658905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.658905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.846579 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -230.677 Base-Backbone interact. energy: -0.396 local terms energy: -223.623437 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -63.264 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: 418 Temperature: 1.050000 Total energy: -685.197046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.197046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.086370 (E_RNA) where: Base-Base interactions energy: -472.947 where: short stacking energy: -216.414 Base-Backbone interact. energy: -0.137 local terms energy: -213.002079 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -60.597 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -664.647733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.647733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.827887 (E_RNA) where: Base-Base interactions energy: -453.246 where: short stacking energy: -201.154 Base-Backbone interact. energy: -0.139 local terms energy: -211.443213 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -61.222 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -653.711632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.711632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.127082 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -194.045 Base-Backbone interact. energy: -0.560 local terms energy: -207.424529 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -61.491 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -604.900080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521085 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -179.412 Base-Backbone interact. energy: 0.994 local terms energy: -187.319385 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -609.598053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.598053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986480 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -189.076 Base-Backbone interact. energy: -0.071 local terms energy: -184.627083 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.398448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386537 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.008 local terms energy: -161.062290 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 1.988 (S_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: 418 Temperature: 1.350000 Total energy: -529.983983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.983983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761049 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -163.896 Base-Backbone interact. energy: -1.023 local terms energy: -169.510145 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.439 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -720.126582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.126582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.455117 (E_RNA) where: Base-Base interactions energy: -485.613 where: short stacking energy: -231.109 Base-Backbone interact. energy: -1.806 local terms energy: -233.036507 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -62.348 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: 419 Temperature: 0.950000 Total energy: -722.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.287161 (E_RNA) where: Base-Base interactions energy: -500.095 where: short stacking energy: -223.519 Base-Backbone interact. energy: 2.596 local terms energy: -224.788406 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -703.143915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.143915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.523676 (E_RNA) where: Base-Base interactions energy: -482.932 where: short stacking energy: -235.236 Base-Backbone interact. energy: -1.113 local terms energy: -219.478529 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -63.107 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -686.937011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.937011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.247140 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -226.678 Base-Backbone interact. energy: -0.431 local terms energy: -204.701027 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -61.632 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -649.691716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.691716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.192420 (E_RNA) where: Base-Base interactions energy: -454.474 where: short stacking energy: -208.086 Base-Backbone interact. energy: -0.301 local terms energy: -195.416777 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -631.178692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.178692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.600468 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -195.890 Base-Backbone interact. energy: -0.564 local terms energy: -207.758333 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -631.318400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.318400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.783554 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -201.871 Base-Backbone interact. energy: -0.569 local terms energy: -191.533336 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -602.283783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790304 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -199.823 Base-Backbone interact. energy: 0.940 local terms energy: -203.435122 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -577.621790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531449 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.164 local terms energy: -192.664656 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -572.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947053 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -181.682 Base-Backbone interact. energy: -0.486 local terms energy: -182.255879 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -742.933390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.933390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.271281 (E_RNA) where: Base-Base interactions energy: -516.403 where: short stacking energy: -222.830 Base-Backbone interact. energy: -1.486 local terms energy: -225.381856 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -706.667389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.667389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.868275 (E_RNA) where: Base-Base interactions energy: -496.628 where: short stacking energy: -226.338 Base-Backbone interact. energy: -0.541 local terms energy: -209.699221 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -688.843931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.843931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.589389 (E_RNA) where: Base-Base interactions energy: -483.057 where: short stacking energy: -210.088 Base-Backbone interact. energy: -0.118 local terms energy: -206.414665 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -63.868 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -677.429520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.429520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.735008 (E_RNA) where: Base-Base interactions energy: -466.063 where: short stacking energy: -214.626 Base-Backbone interact. energy: -0.305 local terms energy: -211.367071 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -656.745049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.745049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.048157 (E_RNA) where: Base-Base interactions energy: -454.437 where: short stacking energy: -204.491 Base-Backbone interact. energy: -0.334 local terms energy: -202.276311 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -669.214815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.214815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.376792 (E_RNA) where: Base-Base interactions energy: -469.281 where: short stacking energy: -204.859 Base-Backbone interact. energy: -1.489 local terms energy: -198.607021 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -636.695692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.695692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.277642 (E_RNA) where: Base-Base interactions energy: -443.982 where: short stacking energy: -195.257 Base-Backbone interact. energy: 0.401 local terms energy: -193.695768 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -53.404 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -612.837520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.837520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.038659 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -199.139 Base-Backbone interact. energy: -0.020 local terms energy: -187.841243 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -621.725675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.725675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.909643 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -184.869 Base-Backbone interact. energy: -0.218 local terms energy: -179.853061 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -558.220655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.359656 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.809 local terms energy: -177.235472 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -44.241 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -722.112576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.112576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.819173 (E_RNA) where: Base-Base interactions energy: -494.706 where: short stacking energy: -230.326 Base-Backbone interact. energy: 2.370 local terms energy: -230.483401 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -694.086109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.086109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.326670 (E_RNA) where: Base-Base interactions energy: -470.090 where: short stacking energy: -206.652 Base-Backbone interact. energy: -0.376 local terms energy: -223.860752 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -66.967 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -696.501244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.501244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.650497 (E_RNA) where: Base-Base interactions energy: -481.514 where: short stacking energy: -219.353 Base-Backbone interact. energy: -0.130 local terms energy: -215.006527 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -693.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.370974 (E_RNA) where: Base-Base interactions energy: -471.227 where: short stacking energy: -205.617 Base-Backbone interact. energy: -1.691 local terms energy: -221.453707 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -66.239 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -648.984077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.984077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.900740 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -204.294 Base-Backbone interact. energy: -0.414 local terms energy: -199.580202 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -58.761 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -639.962278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.962278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.719298 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -202.948 Base-Backbone interact. energy: 0.195 local terms energy: -209.196795 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -60.422 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -620.945088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.945088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.259835 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -180.659 Base-Backbone interact. energy: -0.216 local terms energy: -190.085269 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -617.818070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.818070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.035983 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -191.605 Base-Backbone interact. energy: -0.341 local terms energy: -181.007379 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -608.409550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931121 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -193.378 Base-Backbone interact. energy: -0.589 local terms energy: -187.361828 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -528.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298059 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.186 local terms energy: -151.215264 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -45.030 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -748.502796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.502796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.680320 (E_RNA) where: Base-Base interactions energy: -524.663 where: short stacking energy: -234.736 Base-Backbone interact. energy: -0.181 local terms energy: -223.835795 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -62.853 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -707.470508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.470508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.750795 (E_RNA) where: Base-Base interactions energy: -490.106 where: short stacking energy: -224.455 Base-Backbone interact. energy: -0.511 local terms energy: -217.133842 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -62.708 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -702.240051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.240051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.325073 (E_RNA) where: Base-Base interactions energy: -480.264 where: short stacking energy: -216.154 Base-Backbone interact. energy: -0.021 local terms energy: -222.040366 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -670.693001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.693001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.252350 (E_RNA) where: Base-Base interactions energy: -456.288 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.172 local terms energy: -214.792462 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -60.506 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -659.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.465566 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -214.913 Base-Backbone interact. energy: -0.088 local terms energy: -213.574070 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -640.491362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.491362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.847271 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.055 local terms energy: -194.914015 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -57.594 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -630.652025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.652025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.479920 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.637 local terms energy: -203.612151 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -613.111236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143569 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.662 local terms energy: -183.309026 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -53.215 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -557.860245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291010 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.894 local terms energy: -184.449967 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -591.590559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.253860 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.753 local terms energy: -191.565902 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -54.227 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: 423 Temperature: 0.900000 Total energy: -741.442046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.442046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.792246 (E_RNA) where: Base-Base interactions energy: -511.973 where: short stacking energy: -234.320 Base-Backbone interact. energy: -0.508 local terms energy: -229.311808 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -710.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.122116 (E_RNA) where: Base-Base interactions energy: -489.757 where: short stacking energy: -230.796 Base-Backbone interact. energy: -0.264 local terms energy: -221.101375 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -59.904 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -703.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.464955 (E_RNA) where: Base-Base interactions energy: -484.479 where: short stacking energy: -222.385 Base-Backbone interact. energy: -0.241 local terms energy: -218.744539 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -68.136 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -663.001765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.001765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.447120 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -219.796 Base-Backbone interact. energy: -0.377 local terms energy: -209.969911 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -660.502017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.502017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.720131 (E_RNA) where: Base-Base interactions energy: -461.688 where: short stacking energy: -202.737 Base-Backbone interact. energy: -1.301 local terms energy: -197.730252 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -54.656 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -650.366299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.366299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.596582 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -189.835 Base-Backbone interact. energy: -0.219 local terms energy: -211.596740 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -623.659621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.659621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.198297 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -185.234 Base-Backbone interact. energy: -2.167 local terms energy: -188.382448 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -56.401 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -587.928910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085901 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -183.459 Base-Backbone interact. energy: -0.275 local terms energy: -190.231940 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -601.832568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505534 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -189.092 Base-Backbone interact. energy: -0.479 local terms energy: -174.920874 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -592.985159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426422 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.855 local terms energy: -171.744667 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -742.187230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.187230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.527270 (E_RNA) where: Base-Base interactions energy: -511.781 where: short stacking energy: -237.449 Base-Backbone interact. energy: -0.347 local terms energy: -230.398480 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -714.907277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.907277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.257906 (E_RNA) where: Base-Base interactions energy: -487.016 where: short stacking energy: -233.286 Base-Backbone interact. energy: -0.635 local terms energy: -227.606245 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -64.174 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -701.806319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.806319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.311146 (E_RNA) where: Base-Base interactions energy: -484.646 where: short stacking energy: -231.167 Base-Backbone interact. energy: -0.039 local terms energy: -217.626072 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -676.774570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.774570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.101319 (E_RNA) where: Base-Base interactions energy: -467.522 where: short stacking energy: -216.899 Base-Backbone interact. energy: -1.042 local terms energy: -208.537337 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -659.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.486750 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -207.799 Base-Backbone interact. energy: 0.193 local terms energy: -216.949504 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -650.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.236197 (E_RNA) where: Base-Base interactions energy: -450.634 where: short stacking energy: -208.677 Base-Backbone interact. energy: -0.294 local terms energy: -200.308431 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -55.383 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -624.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.898701 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -196.194 Base-Backbone interact. energy: -0.107 local terms energy: -189.736765 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -629.762248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.762248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.352081 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -197.113 Base-Backbone interact. energy: -0.545 local terms energy: -195.544500 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -604.736268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.736268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234540 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -183.286 Base-Backbone interact. energy: -0.946 local terms energy: -198.569115 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -558.236927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172170 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -160.086 Base-Backbone interact. energy: 0.344 local terms energy: -160.345564 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -726.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.695636 (E_RNA) where: Base-Base interactions energy: -496.302 where: short stacking energy: -225.359 Base-Backbone interact. energy: -0.538 local terms energy: -229.855817 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -703.890670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.890670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.493632 (E_RNA) where: Base-Base interactions energy: -483.962 where: short stacking energy: -225.682 Base-Backbone interact. energy: -1.969 local terms energy: -218.563282 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -690.252374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.252374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.924647 (E_RNA) where: Base-Base interactions energy: -476.291 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.665 local terms energy: -213.968774 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -63.493 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: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -669.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.246396 (E_RNA) where: Base-Base interactions energy: -459.129 where: short stacking energy: -217.264 Base-Backbone interact. energy: -0.728 local terms energy: -210.389598 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -664.221717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.221717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.491322 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -192.757 Base-Backbone interact. energy: -0.914 local terms energy: -209.791115 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -624.719276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.719276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.106252 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -184.302 Base-Backbone interact. energy: -0.073 local terms energy: -193.880014 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.654 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -623.591905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.591905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.767399 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.447 local terms energy: -192.613982 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -56.359 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: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -619.684111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.684111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.742141 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -197.377 Base-Backbone interact. energy: -0.256 local terms energy: -198.438774 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -620.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.199460 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -184.408 Base-Backbone interact. energy: 1.673 local terms energy: -199.724281 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -559.671250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682232 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -168.729 Base-Backbone interact. energy: 0.547 local terms energy: -181.062816 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 2.011 (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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -712.268710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.268710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.541964 (E_RNA) where: Base-Base interactions energy: -482.724 where: short stacking energy: -227.270 Base-Backbone interact. energy: -0.659 local terms energy: -229.159345 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -63.438 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -731.342397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.342397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.726873 (E_RNA) where: Base-Base interactions energy: -500.773 where: short stacking energy: -229.182 Base-Backbone interact. energy: -0.588 local terms energy: -230.365076 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -63.451 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -682.308521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.308521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.442915 (E_RNA) where: Base-Base interactions energy: -464.557 where: short stacking energy: -209.063 Base-Backbone interact. energy: -0.256 local terms energy: -217.630232 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -673.826747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.826747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.307428 (E_RNA) where: Base-Base interactions energy: -460.671 where: short stacking energy: -214.340 Base-Backbone interact. energy: 0.192 local terms energy: -213.828591 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -58.873 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -687.554748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.554748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.000597 (E_RNA) where: Base-Base interactions energy: -477.357 where: short stacking energy: -222.314 Base-Backbone interact. energy: -0.662 local terms energy: -209.980630 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -650.926278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.926278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.384613 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -202.314 Base-Backbone interact. energy: 0.840 local terms energy: -206.755967 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -58.159 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -630.165276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.165276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.294314 (E_RNA) where: Base-Base interactions energy: -452.134 where: short stacking energy: -197.521 Base-Backbone interact. energy: -0.082 local terms energy: -178.078602 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -620.755161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.755161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.595333 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -201.929 Base-Backbone interact. energy: -0.045 local terms energy: -172.761003 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -590.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831345 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -184.014 Base-Backbone interact. energy: -0.639 local terms energy: -181.277631 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -565.504489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135951 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.076 local terms energy: -164.806456 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.789 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -716.413033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.413033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.175987 (E_RNA) where: Base-Base interactions energy: -483.622 where: short stacking energy: -229.087 Base-Backbone interact. energy: -0.590 local terms energy: -232.964258 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -64.365 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -699.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.610528 (E_RNA) where: Base-Base interactions energy: -484.383 where: short stacking energy: -209.294 Base-Backbone interact. energy: 0.429 local terms energy: -215.656082 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -62.264 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -703.498251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.772481 (E_RNA) where: Base-Base interactions energy: -476.242 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.259 local terms energy: -227.271286 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -698.492450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.492450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.114893 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -235.238 Base-Backbone interact. energy: -0.196 local terms energy: -224.183750 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -639.424995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.424995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.034910 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -190.951 Base-Backbone interact. energy: -0.316 local terms energy: -198.673948 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -659.160926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.160926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.952838 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -203.122 Base-Backbone interact. energy: -0.271 local terms energy: -211.888033 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -623.234787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.234787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.465922 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -201.425 Base-Backbone interact. energy: -0.404 local terms energy: -198.728201 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -611.697630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.697630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.426178 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -190.398 Base-Backbone interact. energy: 1.056 local terms energy: -192.912922 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -603.386613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606602 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -179.176 Base-Backbone interact. energy: -0.321 local terms energy: -181.203099 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.228 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -533.192438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.192438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589955 (E_RNA) where: Base-Base interactions energy: -359.484 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.873 local terms energy: -177.233653 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 4.398 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -722.970283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.970283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.636954 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -227.594 Base-Backbone interact. energy: -1.097 local terms energy: -232.855713 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -705.246469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.246469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.565069 (E_RNA) where: Base-Base interactions energy: -482.928 where: short stacking energy: -220.467 Base-Backbone interact. energy: -0.025 local terms energy: -222.611830 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -60.421 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -696.525434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.525434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.886596 (E_RNA) where: Base-Base interactions energy: -478.757 where: short stacking energy: -238.555 Base-Backbone interact. energy: -0.765 local terms energy: -217.364397 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -68.145 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -682.335869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.335869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.757474 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -212.095 Base-Backbone interact. energy: -0.082 local terms energy: -213.450912 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -61.170 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: 428 Temperature: 1.100000 Total energy: -659.895015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.895015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.004077 (E_RNA) where: Base-Base interactions energy: -465.647 where: short stacking energy: -220.133 Base-Backbone interact. energy: -0.511 local terms energy: -193.846005 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -56.088 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -639.318444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.318444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.780311 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.101 local terms energy: -192.669965 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -619.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169002 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -207.602 Base-Backbone interact. energy: -0.157 local terms energy: -183.006964 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -613.061321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780190 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -190.063 Base-Backbone interact. energy: -0.054 local terms energy: -192.520025 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -572.136468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839518 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -173.396 Base-Backbone interact. energy: -1.502 local terms energy: -170.517791 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -45.007 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: 428 Temperature: 1.350000 Total energy: -578.849686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043726 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -164.582 Base-Backbone interact. energy: -1.191 local terms energy: -190.029960 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -51.215 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -711.252416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.252416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.479874 (E_RNA) where: Base-Base interactions energy: -488.207 where: short stacking energy: -225.166 Base-Backbone interact. energy: -0.022 local terms energy: -223.251349 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -712.195884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.195884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.696546 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -227.251 Base-Backbone interact. energy: -0.004 local terms energy: -223.092317 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -69.943 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -708.647125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.647125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.056411 (E_RNA) where: Base-Base interactions energy: -488.375 where: short stacking energy: -233.305 Base-Backbone interact. energy: -1.437 local terms energy: -219.244041 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -678.620894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.620894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.250543 (E_RNA) where: Base-Base interactions energy: -460.865 where: short stacking energy: -209.675 Base-Backbone interact. energy: 2.533 local terms energy: -221.918484 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -664.054261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.054261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.319914 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -204.822 Base-Backbone interact. energy: -1.258 local terms energy: -216.883719 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -648.522376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.522376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.854839 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -215.008 Base-Backbone interact. energy: -0.129 local terms energy: -194.026732 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -62.279 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -645.697183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.697183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.334284 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -203.170 Base-Backbone interact. energy: -0.455 local terms energy: -197.526213 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -56.109 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -607.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679326 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -180.258 Base-Backbone interact. energy: -1.673 local terms energy: -183.985319 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -50.899 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -577.562335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479121 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -177.705 Base-Backbone interact. energy: -1.789 local terms energy: -186.866729 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -53.281 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -597.469109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716077 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -181.237 Base-Backbone interact. energy: 0.280 local terms energy: -172.919113 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -52.805 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -716.737351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.737351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.000346 (E_RNA) where: Base-Base interactions energy: -488.128 where: short stacking energy: -238.639 Base-Backbone interact. energy: -0.277 local terms energy: -228.595501 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -720.762969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.762969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.623981 (E_RNA) where: Base-Base interactions energy: -492.773 where: short stacking energy: -225.317 Base-Backbone interact. energy: 0.409 local terms energy: -229.259639 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -64.562 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -696.945038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.945038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.711355 (E_RNA) where: Base-Base interactions energy: -480.222 where: short stacking energy: -216.259 Base-Backbone interact. energy: -0.063 local terms energy: -217.427232 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -56.839 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -677.008338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.008338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.334514 (E_RNA) where: Base-Base interactions energy: -462.383 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.613 local terms energy: -214.338061 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -665.216462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.216462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.632855 (E_RNA) where: Base-Base interactions energy: -474.523 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.232 local terms energy: -190.878711 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -58.767 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -637.886450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.886450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.644665 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -189.521 Base-Backbone interact. energy: 0.757 local terms energy: -199.230894 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -609.601894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997758 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -170.925 Base-Backbone interact. energy: 0.128 local terms energy: -199.597723 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -601.620002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.620002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328141 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -185.167 Base-Backbone interact. energy: -1.085 local terms energy: -181.608155 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -53.794 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -633.220904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.220904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.730885 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -193.090 Base-Backbone interact. energy: -0.489 local terms energy: -198.054024 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -571.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532186 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.900 local terms energy: -177.623393 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.906 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: 431 Temperature: 0.900000 Total energy: -732.993261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.993261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.219775 (E_RNA) where: Base-Base interactions energy: -504.868 where: short stacking energy: -231.414 Base-Backbone interact. energy: -0.053 local terms energy: -228.298823 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -68.077 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -715.878832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.878832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.165110 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -227.193 Base-Backbone interact. energy: -1.866 local terms energy: -222.397542 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -63.150 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -688.497068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.497068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.671889 (E_RNA) where: Base-Base interactions energy: -468.589 where: short stacking energy: -205.742 Base-Backbone interact. energy: -0.082 local terms energy: -220.001456 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -65.208 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -688.912225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.912225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.974441 (E_RNA) where: Base-Base interactions energy: -481.336 where: short stacking energy: -210.661 Base-Backbone interact. energy: -0.353 local terms energy: -207.284524 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -60.977 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -675.041729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.041729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.466994 (E_RNA) where: Base-Base interactions energy: -483.414 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.047 local terms energy: -192.005155 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -58.849 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -644.527176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.527176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.127362 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -201.005 Base-Backbone interact. energy: -0.960 local terms energy: -197.579279 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -58.666 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -637.715795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.715795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.763648 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -193.683 Base-Backbone interact. energy: 1.551 local terms energy: -208.393946 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -60.951 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -598.239118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453577 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -176.946 Base-Backbone interact. energy: -0.593 local terms energy: -176.366919 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -605.580815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967202 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -183.127 Base-Backbone interact. energy: -0.541 local terms energy: -171.625489 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -52.437 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -590.316635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648670 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -183.792 Base-Backbone interact. energy: 0.233 local terms energy: -183.593520 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -719.925636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.925636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.011548 (E_RNA) where: Base-Base interactions energy: -507.674 where: short stacking energy: -221.682 Base-Backbone interact. energy: -0.106 local terms energy: -212.232383 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -57.791 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -713.175126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.175126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.277546 (E_RNA) where: Base-Base interactions energy: -489.506 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.426 local terms energy: -223.346021 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -681.591319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.591319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.009768 (E_RNA) where: Base-Base interactions energy: -463.388 where: short stacking energy: -202.416 Base-Backbone interact. energy: -0.393 local terms energy: -218.228545 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -683.303579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.303579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.541594 (E_RNA) where: Base-Base interactions energy: -474.851 where: short stacking energy: -207.105 Base-Backbone interact. energy: -1.710 local terms energy: -206.980570 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -650.455118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.455118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.003389 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -205.534 Base-Backbone interact. energy: -1.020 local terms energy: -200.226153 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -639.398621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.398621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.354895 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -207.303 Base-Backbone interact. energy: 0.439 local terms energy: -190.061637 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -54.904 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -635.257591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.257591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.826508 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -199.332 Base-Backbone interact. energy: -0.287 local terms energy: -195.409466 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -54.915 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -598.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099859 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.657 local terms energy: -177.432002 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -597.121472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347295 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -179.549 Base-Backbone interact. energy: -0.234 local terms energy: -180.940097 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -51.178 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -567.810752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.810752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131360 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.424 local terms energy: -148.899746 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.463 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -723.805004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.805004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.197680 (E_RNA) where: Base-Base interactions energy: -496.829 where: short stacking energy: -216.083 Base-Backbone interact. energy: -0.235 local terms energy: -227.133432 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -706.731569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.731569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.844568 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -221.466 Base-Backbone interact. energy: -0.917 local terms energy: -220.019138 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -697.175719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.175719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.946972 (E_RNA) where: Base-Base interactions energy: -481.773 where: short stacking energy: -212.858 Base-Backbone interact. energy: -0.339 local terms energy: -215.834880 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -60.542 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -667.986213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.986213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.204804 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -201.743 Base-Backbone interact. energy: -0.600 local terms energy: -207.150305 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -656.294768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.294768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.161001 (E_RNA) where: Base-Base interactions energy: -461.280 where: short stacking energy: -209.110 Base-Backbone interact. energy: -0.529 local terms energy: -195.352271 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -654.333868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.333868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.153884 (E_RNA) where: Base-Base interactions energy: -447.155 where: short stacking energy: -203.126 Base-Backbone interact. energy: 2.732 local terms energy: -210.731039 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -626.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.434322 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -182.228 Base-Backbone interact. energy: -1.322 local terms energy: -190.704783 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -628.111566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.111566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.328976 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -196.104 Base-Backbone interact. energy: -0.524 local terms energy: -197.306198 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -58.563 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -615.648432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.648432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.227758 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -194.598 Base-Backbone interact. energy: -0.002 local terms energy: -185.843244 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -580.801594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683202 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -181.124 Base-Backbone interact. energy: -0.492 local terms energy: -177.049590 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -705.055410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.055410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.308078 (E_RNA) where: Base-Base interactions energy: -485.316 where: short stacking energy: -225.194 Base-Backbone interact. energy: -0.183 local terms energy: -219.809492 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -696.440144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.440144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.311866 (E_RNA) where: Base-Base interactions energy: -474.385 where: short stacking energy: -223.205 Base-Backbone interact. energy: -1.204 local terms energy: -221.722915 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -697.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.371089 (E_RNA) where: Base-Base interactions energy: -478.438 where: short stacking energy: -224.113 Base-Backbone interact. energy: -0.019 local terms energy: -218.913608 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -684.401049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.401049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.675751 (E_RNA) where: Base-Base interactions energy: -478.678 where: short stacking energy: -228.476 Base-Backbone interact. energy: -0.043 local terms energy: -205.954385 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -62.331 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -654.773754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.773754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.704547 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -200.793 Base-Backbone interact. energy: -1.062 local terms energy: -214.687062 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -55.797 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -629.443260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.443260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.793493 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -190.596 Base-Backbone interact. energy: -0.989 local terms energy: -184.731080 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -50.450 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -633.940618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.411458 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -200.845 Base-Backbone interact. energy: -0.336 local terms energy: -187.985545 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -635.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.253459 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -202.724 Base-Backbone interact. energy: -0.213 local terms energy: -204.791657 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -60.998 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: 434 Temperature: 1.300000 Total energy: -580.708444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455052 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -182.496 Base-Backbone interact. energy: 0.459 local terms energy: -176.828475 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -49.617 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -578.809799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999048 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.370 local terms energy: -186.234083 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -720.650621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.650621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.010586 (E_RNA) where: Base-Base interactions energy: -487.020 where: short stacking energy: -233.598 Base-Backbone interact. energy: -1.737 local terms energy: -232.254188 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -704.298724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.298724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.861687 (E_RNA) where: Base-Base interactions energy: -493.833 where: short stacking energy: -219.926 Base-Backbone interact. energy: 0.674 local terms energy: -211.702599 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -690.418495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.418495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.606661 (E_RNA) where: Base-Base interactions energy: -482.114 where: short stacking energy: -222.946 Base-Backbone interact. energy: -0.015 local terms energy: -208.478389 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -62.638 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -699.026990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.026990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.210586 (E_RNA) where: Base-Base interactions energy: -473.276 where: short stacking energy: -219.643 Base-Backbone interact. energy: -0.252 local terms energy: -225.682632 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -63.543 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -659.555343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.555343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.611874 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -214.261 Base-Backbone interact. energy: 2.123 local terms energy: -200.126104 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -654.956279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.956279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.914020 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -209.454 Base-Backbone interact. energy: -0.047 local terms energy: -203.880616 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -622.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.835479 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -194.151 Base-Backbone interact. energy: 1.410 local terms energy: -188.435971 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -53.010 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -610.763256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.649710 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -188.464 Base-Backbone interact. energy: -0.042 local terms energy: -184.881118 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -618.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.340978 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -187.647 Base-Backbone interact. energy: -1.859 local terms energy: -190.856976 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -556.683515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.406209 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.481 local terms energy: -171.747797 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.224 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -734.513125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.513125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.786022 (E_RNA) where: Base-Base interactions energy: -510.616 where: short stacking energy: -239.621 Base-Backbone interact. energy: -0.729 local terms energy: -223.440513 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -67.507 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -705.390779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.390779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.925332 (E_RNA) where: Base-Base interactions energy: -493.162 where: short stacking energy: -229.631 Base-Backbone interact. energy: -0.217 local terms energy: -212.546390 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -62.411 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -710.808450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.808450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.535047 (E_RNA) where: Base-Base interactions energy: -478.274 where: short stacking energy: -213.266 Base-Backbone interact. energy: 0.892 local terms energy: -234.152418 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -66.752 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -692.467362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.467362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.603383 (E_RNA) where: Base-Base interactions energy: -476.619 where: short stacking energy: -218.860 Base-Backbone interact. energy: -1.369 local terms energy: -214.615323 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -659.006873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.006873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.267365 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -215.829 Base-Backbone interact. energy: -0.960 local terms energy: -213.086086 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -60.249 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -640.312313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.312313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.121486 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -189.333 Base-Backbone interact. energy: 0.507 local terms energy: -210.750173 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -59.891 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -630.308716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.308716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.090566 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -200.733 Base-Backbone interact. energy: -0.232 local terms energy: -194.830978 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -620.052488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.052488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.001642 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -197.041 Base-Backbone interact. energy: -0.052 local terms energy: -182.278452 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -578.588485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845792 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -169.844 Base-Backbone interact. energy: 2.734 local terms energy: -171.208656 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -573.975846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288193 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.988 local terms energy: -179.328496 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 1.312 (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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -719.048471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.645988 (E_RNA) where: Base-Base interactions energy: -488.597 where: short stacking energy: -229.939 Base-Backbone interact. energy: 0.316 local terms energy: -231.365634 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -59.833 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -716.419668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.419668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.805618 (E_RNA) where: Base-Base interactions energy: -492.530 where: short stacking energy: -231.025 Base-Backbone interact. energy: -0.990 local terms energy: -223.285666 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -67.276 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -687.347423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.347423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.840790 (E_RNA) where: Base-Base interactions energy: -469.962 where: short stacking energy: -210.112 Base-Backbone interact. energy: -1.761 local terms energy: -216.117557 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -59.738 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -681.882671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.882671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.191732 (E_RNA) where: Base-Base interactions energy: -453.835 where: short stacking energy: -204.593 Base-Backbone interact. energy: -0.766 local terms energy: -228.590102 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -658.473822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.473822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.860751 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -207.278 Base-Backbone interact. energy: -0.679 local terms energy: -211.354264 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -641.902329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.902329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.150807 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -200.904 Base-Backbone interact. energy: -1.170 local terms energy: -190.940662 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -627.804452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.804452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.319439 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -196.438 Base-Backbone interact. energy: -0.578 local terms energy: -187.451726 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -619.460010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.460010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.634360 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -191.215 Base-Backbone interact. energy: -0.299 local terms energy: -194.332228 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -617.500422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.500422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.785308 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.017 local terms energy: -192.778625 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -540.727589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526910 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -170.061 Base-Backbone interact. energy: 1.858 local terms energy: -157.591589 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -730.211414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.211414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.658668 (E_RNA) where: Base-Base interactions energy: -506.117 where: short stacking energy: -235.820 Base-Backbone interact. energy: -2.303 local terms energy: -222.238043 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -68.812 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -704.827915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.827915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.920532 (E_RNA) where: Base-Base interactions energy: -491.442 where: short stacking energy: -225.641 Base-Backbone interact. energy: -0.371 local terms energy: -213.107438 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -62.905 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -688.926846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.926846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.689455 (E_RNA) where: Base-Base interactions energy: -473.921 where: short stacking energy: -232.259 Base-Backbone interact. energy: -0.477 local terms energy: -215.291379 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -62.427 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -672.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.433506 (E_RNA) where: Base-Base interactions energy: -461.288 where: short stacking energy: -217.897 Base-Backbone interact. energy: -0.260 local terms energy: -211.886114 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -649.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.297012 (E_RNA) where: Base-Base interactions energy: -463.289 where: short stacking energy: -215.899 Base-Backbone interact. energy: 0.145 local terms energy: -187.153474 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -641.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.932167 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -188.590 Base-Backbone interact. energy: 1.282 local terms energy: -200.663250 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -622.941236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.941236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.301584 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -183.667 Base-Backbone interact. energy: -0.240 local terms energy: -203.567654 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -619.503766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.503766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.128660 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.240 local terms energy: -190.703474 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -602.755198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469865 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -180.919 Base-Backbone interact. energy: 0.231 local terms energy: -184.314634 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -526.270516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.270516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.074378 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -158.355 Base-Backbone interact. energy: 0.323 local terms energy: -159.657911 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -737.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.683257 (E_RNA) where: Base-Base interactions energy: -496.661 where: short stacking energy: -236.034 Base-Backbone interact. energy: -1.057 local terms energy: -239.965023 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -70.575 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -703.188550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.188550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.431195 (E_RNA) where: Base-Base interactions energy: -493.195 where: short stacking energy: -225.999 Base-Backbone interact. energy: -0.965 local terms energy: -209.270968 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -707.442133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.442133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.771465 (E_RNA) where: Base-Base interactions energy: -479.852 where: short stacking energy: -213.885 Base-Backbone interact. energy: -0.605 local terms energy: -227.314617 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -62.397 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -679.888535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.888535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.807077 (E_RNA) where: Base-Base interactions energy: -464.252 where: short stacking energy: -211.476 Base-Backbone interact. energy: 0.441 local terms energy: -216.995997 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -63.375 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -649.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.568596 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -202.184 Base-Backbone interact. energy: -0.029 local terms energy: -204.420361 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -629.895287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.895287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.090624 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -186.986 Base-Backbone interact. energy: -0.320 local terms energy: -179.728140 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -54.215 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -632.066805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.735072 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -198.113 Base-Backbone interact. energy: -0.238 local terms energy: -199.971012 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -592.273731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430389 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -179.590 Base-Backbone interact. energy: 1.902 local terms energy: -186.555097 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -604.071081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.722662 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -177.879 Base-Backbone interact. energy: -0.298 local terms energy: -197.860543 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 2.652 (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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -559.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753909 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -166.587 Base-Backbone interact. energy: 0.486 local terms energy: -183.614045 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -742.432933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.432933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.613470 (E_RNA) where: Base-Base interactions energy: -502.504 where: short stacking energy: -248.505 Base-Backbone interact. energy: -1.397 local terms energy: -238.712795 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -71.314 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: 440 Temperature: 0.950000 Total energy: -721.597226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.735087 (E_RNA) where: Base-Base interactions energy: -497.274 where: short stacking energy: -213.211 Base-Backbone interact. energy: -0.644 local terms energy: -223.816633 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -693.822971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.822971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.004173 (E_RNA) where: Base-Base interactions energy: -464.391 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.800 local terms energy: -228.813524 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -60.843 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -680.852123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.852123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.018870 (E_RNA) where: Base-Base interactions energy: -464.856 where: short stacking energy: -217.015 Base-Backbone interact. energy: 1.810 local terms energy: -217.972694 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -61.347 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -647.042181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.381252 (E_RNA) where: Base-Base interactions energy: -445.112 where: short stacking energy: -197.084 Base-Backbone interact. energy: 0.727 local terms energy: -202.995608 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -661.522441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.522441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.811275 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -212.301 Base-Backbone interact. energy: -0.449 local terms energy: -216.598215 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -649.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059482 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -205.686 Base-Backbone interact. energy: -0.067 local terms energy: -206.171646 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -610.950502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.856235 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -190.991 Base-Backbone interact. energy: -0.500 local terms energy: -190.325321 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -581.290898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.290898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502652 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.790 local terms energy: -186.684138 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -581.420862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884579 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -187.977 Base-Backbone interact. energy: -1.376 local terms energy: -165.472472 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -47.758 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -742.260364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.260364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.512972 (E_RNA) where: Base-Base interactions energy: -512.045 where: short stacking energy: -247.958 Base-Backbone interact. energy: -0.003 local terms energy: -230.464910 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -72.144 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -717.761306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.761306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.172489 (E_RNA) where: Base-Base interactions energy: -491.418 where: short stacking energy: -237.437 Base-Backbone interact. energy: -0.072 local terms energy: -226.682369 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -67.687 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -706.757295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.757295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.338208 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -220.399 Base-Backbone interact. energy: -0.013 local terms energy: -218.231683 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -64.146 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -697.436024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.436024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.059386 (E_RNA) where: Base-Base interactions energy: -479.770 where: short stacking energy: -222.048 Base-Backbone interact. energy: -0.027 local terms energy: -218.262275 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -65.606 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -671.165033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.165033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.628575 (E_RNA) where: Base-Base interactions energy: -464.497 where: short stacking energy: -211.894 Base-Backbone interact. energy: -0.233 local terms energy: -206.898137 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -60.825 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -678.225749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.225749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.629528 (E_RNA) where: Base-Base interactions energy: -467.266 where: short stacking energy: -208.762 Base-Backbone interact. energy: 0.094 local terms energy: -211.457682 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -633.244347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.244347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.676121 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -191.478 Base-Backbone interact. energy: -1.274 local terms energy: -204.050070 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -54.346 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -626.860326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.860326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.313682 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -185.941 Base-Backbone interact. energy: -0.580 local terms energy: -192.297288 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -611.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.861913 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -185.612 Base-Backbone interact. energy: -0.232 local terms energy: -194.050710 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -563.097855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835708 (E_RNA) where: Base-Base interactions energy: -389.015 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.544 local terms energy: -175.276893 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 1.738 (S_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: 442 Temperature: 0.900000 Total energy: -729.252962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.252962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.366165 (E_RNA) where: Base-Base interactions energy: -500.974 where: short stacking energy: -243.182 Base-Backbone interact. energy: -0.747 local terms energy: -227.644824 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -711.572784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.572784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.487245 (E_RNA) where: Base-Base interactions energy: -495.652 where: short stacking energy: -223.469 Base-Backbone interact. energy: -0.019 local terms energy: -216.816385 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -700.098347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.098347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.222380 (E_RNA) where: Base-Base interactions energy: -479.676 where: short stacking energy: -222.195 Base-Backbone interact. energy: 0.467 local terms energy: -221.013454 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -64.503 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -692.434367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.434367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.767591 (E_RNA) where: Base-Base interactions energy: -471.984 where: short stacking energy: -218.475 Base-Backbone interact. energy: -0.393 local terms energy: -220.390837 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -56.925 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -664.109169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.109169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.689566 (E_RNA) where: Base-Base interactions energy: -466.131 where: short stacking energy: -219.248 Base-Backbone interact. energy: -0.337 local terms energy: -198.222134 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -58.903 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -667.794064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.794064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.977267 (E_RNA) where: Base-Base interactions energy: -458.787 where: short stacking energy: -214.876 Base-Backbone interact. energy: 0.092 local terms energy: -210.282462 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -625.861905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.861905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.439226 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -204.451 Base-Backbone interact. energy: -0.087 local terms energy: -181.341881 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -53.691 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -632.773773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.773773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.472278 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -190.736 Base-Backbone interact. energy: -1.838 local terms energy: -207.593483 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -590.021807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680327 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -180.476 Base-Backbone interact. energy: -0.246 local terms energy: -181.108183 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -583.161220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375460 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -199.139 Base-Backbone interact. energy: 4.008 local terms energy: -171.647511 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -725.316292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.316292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.913895 (E_RNA) where: Base-Base interactions energy: -507.693 where: short stacking energy: -236.291 Base-Backbone interact. energy: -0.529 local terms energy: -217.691985 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -68.476 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -710.913250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.913250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.211081 (E_RNA) where: Base-Base interactions energy: -492.214 where: short stacking energy: -230.494 Base-Backbone interact. energy: -0.422 local terms energy: -218.574720 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -67.399 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -700.623477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.623477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.859023 (E_RNA) where: Base-Base interactions energy: -479.000 where: short stacking energy: -222.405 Base-Backbone interact. energy: -0.711 local terms energy: -221.147902 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -673.719626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.853744 (E_RNA) where: Base-Base interactions energy: -471.078 where: short stacking energy: -202.694 Base-Backbone interact. energy: -0.536 local terms energy: -202.240292 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -664.927352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.927352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.489857 (E_RNA) where: Base-Base interactions energy: -456.139 where: short stacking energy: -220.416 Base-Backbone interact. energy: -0.627 local terms energy: -208.724429 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -644.322380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.763002 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -197.282 Base-Backbone interact. energy: -0.931 local terms energy: -211.431594 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -640.202214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.202214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.510722 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -196.431 Base-Backbone interact. energy: -0.059 local terms energy: -196.694785 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -53.025 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -633.848522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.848522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.357306 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -193.363 Base-Backbone interact. energy: 0.537 local terms energy: -192.770029 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -52.794 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -612.335539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.944213 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -196.270 Base-Backbone interact. energy: 1.889 local terms energy: -182.799776 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -569.972649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673309 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.184 local terms energy: -171.201133 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -41.701 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -729.767942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.767942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.995703 (E_RNA) where: Base-Base interactions energy: -490.667 where: short stacking energy: -233.082 Base-Backbone interact. energy: -0.383 local terms energy: -238.945358 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -68.159 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -702.829118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.829118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.906072 (E_RNA) where: Base-Base interactions energy: -492.831 where: short stacking energy: -226.494 Base-Backbone interact. energy: -0.389 local terms energy: -209.686108 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -63.058 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -693.609395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.609395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.859048 (E_RNA) where: Base-Base interactions energy: -465.708 where: short stacking energy: -214.535 Base-Backbone interact. energy: -0.061 local terms energy: -228.089758 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -67.519 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -697.016808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.016808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.283775 (E_RNA) where: Base-Base interactions energy: -476.545 where: short stacking energy: -206.595 Base-Backbone interact. energy: 0.504 local terms energy: -221.242928 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -659.663596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.663596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.787218 (E_RNA) where: Base-Base interactions energy: -450.839 where: short stacking energy: -211.283 Base-Backbone interact. energy: 0.744 local terms energy: -209.692570 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -63.436 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -658.053925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.053925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.562318 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -204.694 Base-Backbone interact. energy: 0.177 local terms energy: -203.910237 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -59.576 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -644.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.872777 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -206.635 Base-Backbone interact. energy: -0.349 local terms energy: -201.229308 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -61.239 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -609.075538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.713886 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.024 local terms energy: -185.378828 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -600.822936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372968 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -180.595 Base-Backbone interact. energy: 0.381 local terms energy: -180.934762 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -573.133798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547260 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.224 local terms energy: -172.627500 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.518 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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -751.701844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.701844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.091115 (E_RNA) where: Base-Base interactions energy: -497.176 where: short stacking energy: -237.115 Base-Backbone interact. energy: -0.212 local terms energy: -254.703505 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -72.079 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: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -696.262022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.262022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.474253 (E_RNA) where: Base-Base interactions energy: -474.145 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.314 local terms energy: -222.015869 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -715.895075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.895075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.032300 (E_RNA) where: Base-Base interactions energy: -492.543 where: short stacking energy: -234.815 Base-Backbone interact. energy: -1.366 local terms energy: -222.122945 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -669.582749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.582749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.710970 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.100 local terms energy: -201.313212 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -56.844 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -680.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.060932 (E_RNA) where: Base-Base interactions energy: -462.518 where: short stacking energy: -235.363 Base-Backbone interact. energy: -0.005 local terms energy: -218.537806 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -644.125824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.125824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.924206 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -200.282 Base-Backbone interact. energy: -0.116 local terms energy: -204.143561 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -55.959 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -632.867353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.867353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213611 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -193.442 Base-Backbone interact. energy: -0.444 local terms energy: -196.605672 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -586.242547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902805 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.936 local terms energy: -179.270434 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -593.047923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642373 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.060 local terms energy: -187.016129 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -584.387273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.387273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222799 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -177.735 Base-Backbone interact. energy: 1.449 local terms energy: -185.552042 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -52.350 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -740.290443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.290443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.401462 (E_RNA) where: Base-Base interactions energy: -509.692 where: short stacking energy: -237.308 Base-Backbone interact. energy: -0.414 local terms energy: -230.295743 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -715.087601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.087601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.132365 (E_RNA) where: Base-Base interactions energy: -490.693 where: short stacking energy: -231.022 Base-Backbone interact. energy: -1.055 local terms energy: -223.384604 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -708.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.410393 (E_RNA) where: Base-Base interactions energy: -475.802 where: short stacking energy: -221.598 Base-Backbone interact. energy: -0.286 local terms energy: -232.321761 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -65.965 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: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -677.734501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.734501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.065326 (E_RNA) where: Base-Base interactions energy: -460.762 where: short stacking energy: -220.937 Base-Backbone interact. energy: -0.732 local terms energy: -216.570866 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -60.921 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -677.612937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.612937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.535205 (E_RNA) where: Base-Base interactions energy: -461.625 where: short stacking energy: -225.307 Base-Backbone interact. energy: 0.676 local terms energy: -217.586204 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -68.507 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -661.830550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.830550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.519642 (E_RNA) where: Base-Base interactions energy: -447.791 where: short stacking energy: -210.339 Base-Backbone interact. energy: -0.579 local terms energy: -214.149542 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -633.933611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.933611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.288396 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -192.447 Base-Backbone interact. energy: -0.449 local terms energy: -199.069744 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -53.188 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -592.838534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291075 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -179.888 Base-Backbone interact. energy: -1.114 local terms energy: -174.548560 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -581.878719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850429 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -180.680 Base-Backbone interact. energy: -0.170 local terms energy: -179.043419 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -574.754822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729466 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.281 local terms energy: -186.393308 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -734.249667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.249667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.516310 (E_RNA) where: Base-Base interactions energy: -493.140 where: short stacking energy: -233.915 Base-Backbone interact. energy: -0.072 local terms energy: -241.304337 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -68.193 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -708.270653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.851794 (E_RNA) where: Base-Base interactions energy: -487.439 where: short stacking energy: -219.173 Base-Backbone interact. energy: 1.159 local terms energy: -222.572188 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -63.742 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -701.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.421637 (E_RNA) where: Base-Base interactions energy: -485.403 where: short stacking energy: -222.313 Base-Backbone interact. energy: -0.657 local terms energy: -216.361828 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -64.527 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -696.634426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.634426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.830522 (E_RNA) where: Base-Base interactions energy: -478.708 where: short stacking energy: -225.628 Base-Backbone interact. energy: 0.336 local terms energy: -219.458167 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -670.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.438428 (E_RNA) where: Base-Base interactions energy: -460.815 where: short stacking energy: -220.241 Base-Backbone interact. energy: -0.434 local terms energy: -209.188896 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -652.423012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.423012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.622222 (E_RNA) where: Base-Base interactions energy: -455.655 where: short stacking energy: -202.380 Base-Backbone interact. energy: -0.059 local terms energy: -196.907670 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -624.481069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.481069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.895801 (E_RNA) where: Base-Base interactions energy: -455.710 where: short stacking energy: -212.224 Base-Backbone interact. energy: -0.109 local terms energy: -169.077042 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -625.076002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.076002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.908406 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -177.070 Base-Backbone interact. energy: 3.745 local terms energy: -196.673774 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -603.322010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799647 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -180.815 Base-Backbone interact. energy: -1.351 local terms energy: -195.394236 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -570.287563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637481 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -172.164 Base-Backbone interact. energy: 1.168 local terms energy: -177.983561 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -737.073269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.073269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.220129 (E_RNA) where: Base-Base interactions energy: -508.745 where: short stacking energy: -243.594 Base-Backbone interact. energy: -1.010 local terms energy: -227.465265 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -730.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.615528 (E_RNA) where: Base-Base interactions energy: -501.328 where: short stacking energy: -234.961 Base-Backbone interact. energy: -0.599 local terms energy: -229.688939 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -709.184367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.184367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.636151 (E_RNA) where: Base-Base interactions energy: -481.583 where: short stacking energy: -224.685 Base-Backbone interact. energy: -1.399 local terms energy: -226.654073 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -67.465 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -679.721961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.721961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.187012 (E_RNA) where: Base-Base interactions energy: -463.739 where: short stacking energy: -213.117 Base-Backbone interact. energy: -0.576 local terms energy: -215.872110 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -60.827 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -647.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.559134 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.265 local terms energy: -209.676734 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -55.933 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -645.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.522534 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -214.060 Base-Backbone interact. energy: 2.111 local terms energy: -197.849774 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -58.403 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -603.111267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441316 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -189.833 Base-Backbone interact. energy: -0.684 local terms energy: -174.113117 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -626.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.507594 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -210.200 Base-Backbone interact. energy: -1.178 local terms energy: -190.372401 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -57.317 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -608.443314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511825 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -191.757 Base-Backbone interact. energy: 0.209 local terms energy: -187.872318 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -53.248 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -600.670793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.670793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.127629 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -184.609 Base-Backbone interact. energy: 0.303 local terms energy: -177.158087 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -738.784547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.784547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.078281 (E_RNA) where: Base-Base interactions energy: -511.360 where: short stacking energy: -253.902 Base-Backbone interact. energy: -0.284 local terms energy: -228.433816 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -70.078 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -714.471504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.120028 (E_RNA) where: Base-Base interactions energy: -487.530 where: short stacking energy: -229.711 Base-Backbone interact. energy: -0.012 local terms energy: -227.578050 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -68.025 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -700.948355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.948355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.300274 (E_RNA) where: Base-Base interactions energy: -480.363 where: short stacking energy: -227.570 Base-Backbone interact. energy: 0.324 local terms energy: -221.260910 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -686.905271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.905271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.680337 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -213.269 Base-Backbone interact. energy: -0.006 local terms energy: -209.907470 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -676.535888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.535888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.253405 (E_RNA) where: Base-Base interactions energy: -458.327 where: short stacking energy: -197.963 Base-Backbone interact. energy: -0.015 local terms energy: -218.911399 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -64.348 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -642.392059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.392059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.843504 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -187.461 Base-Backbone interact. energy: -0.588 local terms energy: -206.895899 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -55.738 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -638.681502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.681502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.808998 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -196.359 Base-Backbone interact. energy: -1.198 local terms energy: -194.236161 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -611.767295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143160 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -180.444 Base-Backbone interact. energy: -2.314 local terms energy: -193.963867 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -615.550814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.550814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.687269 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -196.578 Base-Backbone interact. energy: -0.170 local terms energy: -188.785972 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -601.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172411 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -188.415 Base-Backbone interact. energy: 1.331 local terms energy: -177.778495 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -52.187 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -742.559477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.559477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.251103 (E_RNA) where: Base-Base interactions energy: -515.787 where: short stacking energy: -240.015 Base-Backbone interact. energy: -0.966 local terms energy: -226.498751 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -67.977 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -716.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.683859 (E_RNA) where: Base-Base interactions energy: -493.583 where: short stacking energy: -233.205 Base-Backbone interact. energy: -0.014 local terms energy: -223.087365 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -65.594 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -706.136469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.136469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.358334 (E_RNA) where: Base-Base interactions energy: -481.267 where: short stacking energy: -205.308 Base-Backbone interact. energy: 0.286 local terms energy: -225.376877 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -59.532 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -668.535817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.898257 (E_RNA) where: Base-Base interactions energy: -466.996 where: short stacking energy: -204.804 Base-Backbone interact. energy: 0.338 local terms energy: -204.240307 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -668.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.009869 (E_RNA) where: Base-Base interactions energy: -464.884 where: short stacking energy: -204.063 Base-Backbone interact. energy: 2.525 local terms energy: -207.650558 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -647.296247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.296247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.122485 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -198.424 Base-Backbone interact. energy: -0.158 local terms energy: -204.907618 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -629.929392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.929392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.065670 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -196.232 Base-Backbone interact. energy: -1.624 local terms energy: -199.258953 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -613.273040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.731247 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -181.088 Base-Backbone interact. energy: -0.562 local terms energy: -189.099485 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -45.294 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -599.988245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826202 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.787 local terms energy: -190.986984 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -54.179 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -578.152539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073750 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.165 local terms energy: -172.416762 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.592 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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -729.904196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.904196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.020389 (E_RNA) where: Base-Base interactions energy: -491.195 where: short stacking energy: -242.051 Base-Backbone interact. energy: -0.050 local terms energy: -238.775005 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -716.348835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.348835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.942172 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -236.187 Base-Backbone interact. energy: -0.420 local terms energy: -229.177344 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -64.389 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: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -687.718857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.718857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.930907 (E_RNA) where: Base-Base interactions energy: -481.556 where: short stacking energy: -214.919 Base-Backbone interact. energy: -0.397 local terms energy: -205.977539 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -60.350 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -697.531028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.531028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.911069 (E_RNA) where: Base-Base interactions energy: -478.778 where: short stacking energy: -224.615 Base-Backbone interact. energy: -2.296 local terms energy: -216.837337 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -655.189035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.189035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.206131 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -194.120 Base-Backbone interact. energy: -0.090 local terms energy: -216.170896 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -651.154928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.154928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.976616 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -199.755 Base-Backbone interact. energy: -0.281 local terms energy: -214.589684 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -614.655443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.004294 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -199.659 Base-Backbone interact. energy: -1.199 local terms energy: -187.470097 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -631.673404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.673404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.532800 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -191.544 Base-Backbone interact. energy: -0.566 local terms energy: -203.646994 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -603.352430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.352430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985953 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -197.527 Base-Backbone interact. energy: 1.064 local terms energy: -177.076173 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -579.952851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504530 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.606 local terms energy: -168.966559 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -737.747269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.747269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.862594 (E_RNA) where: Base-Base interactions energy: -507.395 where: short stacking energy: -242.757 Base-Backbone interact. energy: -0.148 local terms energy: -230.320266 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -68.246 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -711.571659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.571659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.904142 (E_RNA) where: Base-Base interactions energy: -500.453 where: short stacking energy: -228.479 Base-Backbone interact. energy: -0.038 local terms energy: -211.413357 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -702.967345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.967345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.329953 (E_RNA) where: Base-Base interactions energy: -496.129 where: short stacking energy: -236.151 Base-Backbone interact. energy: -0.180 local terms energy: -207.020925 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -62.909 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -679.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.272413 (E_RNA) where: Base-Base interactions energy: -465.355 where: short stacking energy: -209.143 Base-Backbone interact. energy: -0.826 local terms energy: -214.091051 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -59.139 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -654.974147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.974147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.870053 (E_RNA) where: Base-Base interactions energy: -454.837 where: short stacking energy: -198.820 Base-Backbone interact. energy: -1.310 local terms energy: -199.722649 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -54.213 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -618.550664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.492027 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.872 local terms energy: -199.359768 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -639.935840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.935840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.866723 (E_RNA) where: Base-Base interactions energy: -451.705 where: short stacking energy: -205.202 Base-Backbone interact. energy: -0.061 local terms energy: -189.100450 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -62.282 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -598.585521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.585521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235087 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -181.112 Base-Backbone interact. energy: -0.647 local terms energy: -171.048728 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -610.561176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.561176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838489 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -189.530 Base-Backbone interact. energy: -0.103 local terms energy: -191.145718 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -583.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194278 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -179.573 Base-Backbone interact. energy: 0.458 local terms energy: -181.406044 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -722.189688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.189688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.341360 (E_RNA) where: Base-Base interactions energy: -490.272 where: short stacking energy: -220.171 Base-Backbone interact. energy: 1.119 local terms energy: -233.188730 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -67.844 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -709.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.225120 (E_RNA) where: Base-Base interactions energy: -499.910 where: short stacking energy: -224.727 Base-Backbone interact. energy: 0.176 local terms energy: -209.491605 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -65.356 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -715.595185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.595185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.050784 (E_RNA) where: Base-Base interactions energy: -486.663 where: short stacking energy: -232.829 Base-Backbone interact. energy: -1.494 local terms energy: -227.893598 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -64.334 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -670.808574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.808574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.143759 (E_RNA) where: Base-Base interactions energy: -451.885 where: short stacking energy: -191.258 Base-Backbone interact. energy: -0.391 local terms energy: -218.867678 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -663.808520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.808520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.476181 (E_RNA) where: Base-Base interactions energy: -460.352 where: short stacking energy: -204.454 Base-Backbone interact. energy: 0.056 local terms energy: -204.179518 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -62.787 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -658.980545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.980545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.459288 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -210.208 Base-Backbone interact. energy: -1.057 local terms energy: -205.586978 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -54.024 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -641.828059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.828059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.037576 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -187.727 Base-Backbone interact. energy: -0.777 local terms energy: -196.477779 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -599.959759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.959759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269408 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.440 local terms energy: -175.023372 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -598.871374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808144 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -179.689 Base-Backbone interact. energy: -0.018 local terms energy: -197.767583 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -581.403539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.633926 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -190.755 Base-Backbone interact. energy: 0.264 local terms energy: -178.075028 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -58.016 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -727.498758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.498758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.523830 (E_RNA) where: Base-Base interactions energy: -507.727 where: short stacking energy: -235.112 Base-Backbone interact. energy: -0.121 local terms energy: -219.675948 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -713.741996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.741996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.708973 (E_RNA) where: Base-Base interactions energy: -492.026 where: short stacking energy: -233.496 Base-Backbone interact. energy: -0.258 local terms energy: -222.424713 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -701.189594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.189594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.418469 (E_RNA) where: Base-Base interactions energy: -480.355 where: short stacking energy: -230.978 Base-Backbone interact. energy: -0.489 local terms energy: -220.574497 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -691.701666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.701666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.127449 (E_RNA) where: Base-Base interactions energy: -477.693 where: short stacking energy: -220.940 Base-Backbone interact. energy: -0.230 local terms energy: -214.204523 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -66.742 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -665.674561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.674561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.960912 (E_RNA) where: Base-Base interactions energy: -458.417 where: short stacking energy: -195.428 Base-Backbone interact. energy: -0.444 local terms energy: -207.100068 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -654.221106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.221106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.465722 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -194.811 Base-Backbone interact. energy: -0.115 local terms energy: -211.635341 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -61.664 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: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -632.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.782895 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -198.083 Base-Backbone interact. energy: 0.535 local terms energy: -189.195644 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -54.692 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -610.088780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.088780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.870266 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -199.842 Base-Backbone interact. energy: -0.061 local terms energy: -182.671782 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -602.655728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071656 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -187.624 Base-Backbone interact. energy: 0.490 local terms energy: -180.583634 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -50.901 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: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -569.300326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.300326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334387 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -173.727 Base-Backbone interact. energy: -1.046 local terms energy: -176.214890 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -723.995563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.995563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.249550 (E_RNA) where: Base-Base interactions energy: -499.661 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.676 local terms energy: -223.912960 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -722.564158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.564158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.839224 (E_RNA) where: Base-Base interactions energy: -491.770 where: short stacking energy: -229.230 Base-Backbone interact. energy: -0.143 local terms energy: -230.926990 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -68.565 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -692.156476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.156476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.635166 (E_RNA) where: Base-Base interactions energy: -468.669 where: short stacking energy: -223.342 Base-Backbone interact. energy: -0.482 local terms energy: -223.484168 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -63.135 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -686.862608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.862608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.356728 (E_RNA) where: Base-Base interactions energy: -470.444 where: short stacking energy: -213.897 Base-Backbone interact. energy: -0.309 local terms energy: -216.604200 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -61.900 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -668.864426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.864426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.397050 (E_RNA) where: Base-Base interactions energy: -464.406 where: short stacking energy: -221.008 Base-Backbone interact. energy: 1.835 local terms energy: -206.826032 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -660.252898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.252898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.771295 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -201.714 Base-Backbone interact. energy: -0.122 local terms energy: -201.448333 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -636.522731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.522731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.291246 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -198.144 Base-Backbone interact. energy: 1.816 local terms energy: -200.383901 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -56.689 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -624.769686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.769686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.467337 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -199.154 Base-Backbone interact. energy: 1.017 local terms energy: -207.253222 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -54.688 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -605.265022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.265022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.555087 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -183.899 Base-Backbone interact. energy: -1.086 local terms energy: -190.384299 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -58.917 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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -551.884550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721703 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -179.895 Base-Backbone interact. energy: -0.050 local terms energy: -163.302674 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 1.837 (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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -706.588720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.588720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.823838 (E_RNA) where: Base-Base interactions energy: -477.603 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.983 local terms energy: -228.237698 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -62.416 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -714.065214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.065214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.286897 (E_RNA) where: Base-Base interactions energy: -508.167 where: short stacking energy: -239.469 Base-Backbone interact. energy: -0.194 local terms energy: -205.926474 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -693.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.614016 (E_RNA) where: Base-Base interactions energy: -481.427 where: short stacking energy: -232.274 Base-Backbone interact. energy: 0.513 local terms energy: -212.699742 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -66.371 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -672.854104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.854104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.733816 (E_RNA) where: Base-Base interactions energy: -465.971 where: short stacking energy: -198.341 Base-Backbone interact. energy: 1.542 local terms energy: -209.305148 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -672.539887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.539887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.160141 (E_RNA) where: Base-Base interactions energy: -454.462 where: short stacking energy: -214.249 Base-Backbone interact. energy: 0.533 local terms energy: -219.231256 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -61.011 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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -647.769641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.769641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.382426 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -204.406 Base-Backbone interact. energy: -0.553 local terms energy: -197.612122 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -639.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.577268 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -191.169 Base-Backbone interact. energy: -0.486 local terms energy: -192.830142 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -54.417 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -603.160681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285975 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.241 local terms energy: -173.795942 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -597.643305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.643305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075612 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.477 local terms energy: -188.588337 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -49.174 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -567.051057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.051057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529896 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.674 local terms energy: -164.169715 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -726.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.769521 (E_RNA) where: Base-Base interactions energy: -503.487 where: short stacking energy: -227.470 Base-Backbone interact. energy: 0.174 local terms energy: -224.456385 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -710.611302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.611302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.777814 (E_RNA) where: Base-Base interactions energy: -494.545 where: short stacking energy: -231.361 Base-Backbone interact. energy: 0.125 local terms energy: -216.357513 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -66.069 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -706.081630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.081630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.313511 (E_RNA) where: Base-Base interactions energy: -484.681 where: short stacking energy: -237.486 Base-Backbone interact. energy: -0.002 local terms energy: -221.630740 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -63.751 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: 457 Temperature: 1.050000 Total energy: -677.893431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.893431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.192969 (E_RNA) where: Base-Base interactions energy: -468.287 where: short stacking energy: -216.655 Base-Backbone interact. energy: -1.048 local terms energy: -208.857810 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -664.633402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.633402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.548194 (E_RNA) where: Base-Base interactions energy: -470.996 where: short stacking energy: -214.705 Base-Backbone interact. energy: -0.067 local terms energy: -196.485393 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -648.584697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.584697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.985569 (E_RNA) where: Base-Base interactions energy: -457.679 where: short stacking energy: -215.377 Base-Backbone interact. energy: 0.358 local terms energy: -191.664300 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -630.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.497286 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -196.572 Base-Backbone interact. energy: -0.316 local terms energy: -187.021904 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -56.627 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -599.805608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827064 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -186.509 Base-Backbone interact. energy: -1.121 local terms energy: -195.926250 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -60.411 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -553.037336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870382 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -173.522 Base-Backbone interact. energy: 0.206 local terms energy: -149.157952 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -521.600523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.624841 (E_RNA) where: Base-Base interactions energy: -353.581 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.241 local terms energy: -173.802890 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 6.024 (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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -711.891522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.891522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.987350 (E_RNA) where: Base-Base interactions energy: -498.356 where: short stacking energy: -222.252 Base-Backbone interact. energy: -0.334 local terms energy: -213.297340 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -63.326 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -705.629920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.629920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.304342 (E_RNA) where: Base-Base interactions energy: -484.523 where: short stacking energy: -223.192 Base-Backbone interact. energy: -0.162 local terms energy: -221.619173 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -60.168 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: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -701.613124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.613124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.867789 (E_RNA) where: Base-Base interactions energy: -471.199 where: short stacking energy: -224.966 Base-Backbone interact. energy: -0.822 local terms energy: -229.846925 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -677.431723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.431723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.671218 (E_RNA) where: Base-Base interactions energy: -460.915 where: short stacking energy: -218.865 Base-Backbone interact. energy: -1.651 local terms energy: -215.104669 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -64.136 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -666.843234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.843234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.664336 (E_RNA) where: Base-Base interactions energy: -459.641 where: short stacking energy: -220.189 Base-Backbone interact. energy: -0.026 local terms energy: -207.996762 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -655.624697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.624697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.844273 (E_RNA) where: Base-Base interactions energy: -448.858 where: short stacking energy: -201.883 Base-Backbone interact. energy: -0.387 local terms energy: -206.598784 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -637.176751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.838187 (E_RNA) where: Base-Base interactions energy: -447.022 where: short stacking energy: -197.376 Base-Backbone interact. energy: -0.603 local terms energy: -190.213436 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -55.101 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -633.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.340947 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -192.975 Base-Backbone interact. energy: -0.214 local terms energy: -201.490017 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -586.629562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841455 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.656 local terms energy: -184.959509 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -527.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340600 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -162.573 Base-Backbone interact. energy: 0.708 local terms energy: -150.391762 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -715.424524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.424524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.735133 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -224.853 Base-Backbone interact. energy: -1.067 local terms energy: -236.258275 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -62.255 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: 459 Temperature: 0.950000 Total energy: -708.132724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.132724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.485861 (E_RNA) where: Base-Base interactions energy: -490.231 where: short stacking energy: -220.714 Base-Backbone interact. energy: 0.412 local terms energy: -218.666531 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -56.685 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -699.067899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.302442 (E_RNA) where: Base-Base interactions energy: -474.650 where: short stacking energy: -224.320 Base-Backbone interact. energy: -0.722 local terms energy: -223.931020 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -695.397420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.397420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.267188 (E_RNA) where: Base-Base interactions energy: -477.700 where: short stacking energy: -217.075 Base-Backbone interact. energy: -0.500 local terms energy: -218.066990 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -670.618788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.618788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.762490 (E_RNA) where: Base-Base interactions energy: -467.015 where: short stacking energy: -208.558 Base-Backbone interact. energy: -0.045 local terms energy: -203.702160 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -642.970229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.970229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.279110 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.497 local terms energy: -196.455795 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -62.776 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -637.847381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.847381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.145305 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -208.486 Base-Backbone interact. energy: 1.506 local terms energy: -203.182854 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -51.356 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -593.237936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332580 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.409 local terms energy: -190.283800 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -595.516243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.182586 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -197.300 Base-Backbone interact. energy: -0.049 local terms energy: -173.236684 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -548.370851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330648 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.189 local terms energy: -171.387902 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 4.960 (S_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: 460 Temperature: 0.900000 Total energy: -726.606187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.606187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.712003 (E_RNA) where: Base-Base interactions energy: -509.509 where: short stacking energy: -225.348 Base-Backbone interact. energy: -1.112 local terms energy: -216.091282 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -702.573952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.573952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.055265 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -221.300 Base-Backbone interact. energy: -0.053 local terms energy: -218.890184 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -61.659 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -709.476968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.476968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.708080 (E_RNA) where: Base-Base interactions energy: -497.960 where: short stacking energy: -229.116 Base-Backbone interact. energy: 1.721 local terms energy: -213.469606 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -62.943 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -683.531613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.531613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.611011 (E_RNA) where: Base-Base interactions energy: -472.215 where: short stacking energy: -212.458 Base-Backbone interact. energy: -1.150 local terms energy: -210.245492 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -62.693 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -652.664494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.664494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.038457 (E_RNA) where: Base-Base interactions energy: -454.392 where: short stacking energy: -193.526 Base-Backbone interact. energy: 1.310 local terms energy: -199.957278 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -60.103 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: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -653.615376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.615376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.905004 (E_RNA) where: Base-Base interactions energy: -455.960 where: short stacking energy: -203.271 Base-Backbone interact. energy: -0.749 local terms energy: -197.196260 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -637.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.185767 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -191.204 Base-Backbone interact. energy: 0.153 local terms energy: -192.589075 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -55.663 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -620.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.773089 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -196.266 Base-Backbone interact. energy: -0.148 local terms energy: -190.847160 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -586.995363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169714 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -179.621 Base-Backbone interact. energy: -1.023 local terms energy: -184.359571 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -47.495 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -564.625022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667883 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -171.363 Base-Backbone interact. energy: 0.048 local terms energy: -169.173711 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 3.043 (S_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: 461 Temperature: 0.900000 Total energy: -728.816902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.816902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225095 (E_RNA) where: Base-Base interactions energy: -499.609 where: short stacking energy: -237.197 Base-Backbone interact. energy: -0.014 local terms energy: -229.603054 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -705.628632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.628632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.804425 (E_RNA) where: Base-Base interactions energy: -481.324 where: short stacking energy: -224.494 Base-Backbone interact. energy: -0.252 local terms energy: -224.227933 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -688.409758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.409758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.484742 (E_RNA) where: Base-Base interactions energy: -470.832 where: short stacking energy: -217.742 Base-Backbone interact. energy: -0.539 local terms energy: -217.114255 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -61.335 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -681.151307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.151307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.361786 (E_RNA) where: Base-Base interactions energy: -463.509 where: short stacking energy: -205.415 Base-Backbone interact. energy: -1.844 local terms energy: -216.009555 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -63.569 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -659.196133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.767832 (E_RNA) where: Base-Base interactions energy: -446.442 where: short stacking energy: -205.447 Base-Backbone interact. energy: -0.108 local terms energy: -213.218496 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -630.971559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.971559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.176283 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -191.676 Base-Backbone interact. energy: -0.503 local terms energy: -187.908403 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -52.772 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -645.558351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.558351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.944789 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -199.511 Base-Backbone interact. energy: -0.418 local terms energy: -203.803284 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -611.400106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804549 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -182.133 Base-Backbone interact. energy: -0.412 local terms energy: -194.005531 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -593.162030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630257 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -165.583 Base-Backbone interact. energy: -1.449 local terms energy: -183.106837 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -548.432442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.432442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877740 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -167.306 Base-Backbone interact. energy: 1.375 local terms energy: -166.229102 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -42.221 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -725.554425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.554425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.667030 (E_RNA) where: Base-Base interactions energy: -502.602 where: short stacking energy: -239.542 Base-Backbone interact. energy: -0.025 local terms energy: -223.040299 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -716.754471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.754471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.972837 (E_RNA) where: Base-Base interactions energy: -496.045 where: short stacking energy: -236.237 Base-Backbone interact. energy: -0.022 local terms energy: -220.905571 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -69.435 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: 462 Temperature: 1.000000 Total energy: -706.263995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.263995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.341983 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.076 local terms energy: -235.265234 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -64.053 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -664.157513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.157513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.619632 (E_RNA) where: Base-Base interactions energy: -457.839 where: short stacking energy: -208.224 Base-Backbone interact. energy: -0.178 local terms energy: -206.602854 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -58.993 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -653.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.643343 (E_RNA) where: Base-Base interactions energy: -452.053 where: short stacking energy: -212.160 Base-Backbone interact. energy: 0.842 local terms energy: -202.432194 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -58.116 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -630.844723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.844723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.583542 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -187.339 Base-Backbone interact. energy: 0.227 local terms energy: -194.936820 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 1.739 (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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -642.506699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.506699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.749739 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -208.296 Base-Backbone interact. energy: 0.426 local terms energy: -191.075461 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -60.499 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -611.571605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.002920 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -190.309 Base-Backbone interact. energy: -0.902 local terms energy: -194.766883 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.990 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -603.328641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020068 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -178.315 Base-Backbone interact. energy: 0.572 local terms energy: -192.090060 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -54.644 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -577.043767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781978 (E_RNA) where: Base-Base interactions energy: -405.730 where: short stacking energy: -182.228 Base-Backbone interact. energy: 1.964 local terms energy: -174.015644 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.458 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -732.851021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.851021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.068474 (E_RNA) where: Base-Base interactions energy: -502.384 where: short stacking energy: -236.485 Base-Backbone interact. energy: -0.494 local terms energy: -230.190748 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -722.473926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.473926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.172517 (E_RNA) where: Base-Base interactions energy: -491.959 where: short stacking energy: -228.268 Base-Backbone interact. energy: -0.478 local terms energy: -230.735555 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -706.911658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.911658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.165458 (E_RNA) where: Base-Base interactions energy: -490.627 where: short stacking energy: -222.372 Base-Backbone interact. energy: -0.292 local terms energy: -216.246622 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -64.122 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -671.305677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.305677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.761801 (E_RNA) where: Base-Base interactions energy: -454.744 where: short stacking energy: -213.454 Base-Backbone interact. energy: -0.048 local terms energy: -218.969442 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 2.456 (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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -666.580530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.580530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.975060 (E_RNA) where: Base-Base interactions energy: -453.348 where: short stacking energy: -202.877 Base-Backbone interact. energy: -0.311 local terms energy: -213.316516 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -658.428822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.428822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.083330 (E_RNA) where: Base-Base interactions energy: -452.715 where: short stacking energy: -214.767 Base-Backbone interact. energy: -0.681 local terms energy: -205.687216 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -628.046192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.046192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.577008 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -212.589 Base-Backbone interact. energy: -0.752 local terms energy: -199.143505 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -56.782 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -628.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.266347 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -197.656 Base-Backbone interact. energy: -0.710 local terms energy: -200.981852 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -56.456 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -602.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847729 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -186.475 Base-Backbone interact. energy: -0.399 local terms energy: -183.872227 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -51.879 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -548.823086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136608 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -170.059 Base-Backbone interact. energy: -1.621 local terms energy: -179.598416 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -723.637202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.637202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.321473 (E_RNA) where: Base-Base interactions energy: -494.322 where: short stacking energy: -222.865 Base-Backbone interact. energy: 0.274 local terms energy: -230.273696 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -707.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.515391 (E_RNA) where: Base-Base interactions energy: -492.302 where: short stacking energy: -227.264 Base-Backbone interact. energy: -0.601 local terms energy: -214.612237 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -63.953 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -703.401934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.401934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.930577 (E_RNA) where: Base-Base interactions energy: -486.100 where: short stacking energy: -228.885 Base-Backbone interact. energy: -0.910 local terms energy: -216.920137 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -668.187758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.187758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.653132 (E_RNA) where: Base-Base interactions energy: -461.350 where: short stacking energy: -216.715 Base-Backbone interact. energy: -0.181 local terms energy: -207.122167 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -59.536 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: 464 Temperature: 1.100000 Total energy: -653.104557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.104557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.262629 (E_RNA) where: Base-Base interactions energy: -457.430 where: short stacking energy: -209.548 Base-Backbone interact. energy: -0.915 local terms energy: -194.917382 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -657.589601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.589601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.413005 (E_RNA) where: Base-Base interactions energy: -456.186 where: short stacking energy: -218.553 Base-Backbone interact. energy: -0.501 local terms energy: -201.726716 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -624.092350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.092350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.362372 (E_RNA) where: Base-Base interactions energy: -450.744 where: short stacking energy: -197.475 Base-Backbone interact. energy: -0.550 local terms energy: -173.068340 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -595.707176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638441 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -188.785 Base-Backbone interact. energy: 0.069 local terms energy: -188.990396 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -578.222674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.222674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169064 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.734 local terms energy: -188.470085 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.262 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: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -550.171461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285118 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -169.440 Base-Backbone interact. energy: 0.335 local terms energy: -174.088031 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.833 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -726.030324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.030324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106120 (E_RNA) where: Base-Base interactions energy: -503.467 where: short stacking energy: -239.102 Base-Backbone interact. energy: -0.262 local terms energy: -223.376987 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -68.066 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -721.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.709902 (E_RNA) where: Base-Base interactions energy: -494.630 where: short stacking energy: -232.099 Base-Backbone interact. energy: -0.014 local terms energy: -227.066318 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -708.281791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.281791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.566470 (E_RNA) where: Base-Base interactions energy: -477.809 where: short stacking energy: -219.536 Base-Backbone interact. energy: -0.014 local terms energy: -230.743069 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -62.239 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -685.708126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.708126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.873692 (E_RNA) where: Base-Base interactions energy: -470.656 where: short stacking energy: -214.061 Base-Backbone interact. energy: 1.605 local terms energy: -216.823495 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -667.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.316791 (E_RNA) where: Base-Base interactions energy: -470.601 where: short stacking energy: -220.568 Base-Backbone interact. energy: -0.630 local terms energy: -196.085907 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -56.863 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -658.366903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.366903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.473015 (E_RNA) where: Base-Base interactions energy: -455.996 where: short stacking energy: -216.847 Base-Backbone interact. energy: 0.199 local terms energy: -202.676180 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -628.840476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.192980 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -191.353 Base-Backbone interact. energy: -0.091 local terms energy: -198.086898 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -60.740 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -590.642002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067141 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -190.629 Base-Backbone interact. energy: -1.305 local terms energy: -174.452241 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -594.089845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665157 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -175.123 Base-Backbone interact. energy: -1.792 local terms energy: -194.255162 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -584.698863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.698863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918212 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -175.311 Base-Backbone interact. energy: -1.603 local terms energy: -182.434086 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -42.779 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -719.471741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.471741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.413321 (E_RNA) where: Base-Base interactions energy: -478.580 where: short stacking energy: -233.607 Base-Backbone interact. energy: -0.165 local terms energy: -242.668368 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -67.037 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: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -718.660699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.660699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.725252 (E_RNA) where: Base-Base interactions energy: -494.232 where: short stacking energy: -237.129 Base-Backbone interact. energy: -0.381 local terms energy: -224.111701 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -67.607 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -713.432332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.432332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.820531 (E_RNA) where: Base-Base interactions energy: -494.638 where: short stacking energy: -224.214 Base-Backbone interact. energy: -0.048 local terms energy: -219.135311 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -671.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.309399 (E_RNA) where: Base-Base interactions energy: -457.051 where: short stacking energy: -202.419 Base-Backbone interact. energy: -1.088 local terms energy: -214.170189 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -56.603 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -671.991203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.991203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.570191 (E_RNA) where: Base-Base interactions energy: -459.973 where: short stacking energy: -224.884 Base-Backbone interact. energy: -1.227 local terms energy: -211.370130 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -662.473308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.473308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.835064 (E_RNA) where: Base-Base interactions energy: -459.782 where: short stacking energy: -206.686 Base-Backbone interact. energy: 1.740 local terms energy: -204.793332 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -64.440 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -626.318217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.318217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.500192 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -183.958 Base-Backbone interact. energy: 0.766 local terms energy: -196.517974 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -580.827443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391563 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.237 local terms energy: -178.905372 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -556.091241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.091241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260278 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -166.608 Base-Backbone interact. energy: -1.744 local terms energy: -177.392291 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -38.820 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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -572.428413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182107 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -169.281 Base-Backbone interact. energy: -1.215 local terms energy: -178.419052 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -738.648567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.648567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.955584 (E_RNA) where: Base-Base interactions energy: -493.835 where: short stacking energy: -233.680 Base-Backbone interact. energy: -0.343 local terms energy: -244.777471 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -67.996 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: 467 Temperature: 0.950000 Total energy: -721.766354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.766354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.964108 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -227.441 Base-Backbone interact. energy: -0.594 local terms energy: -234.516530 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -67.666 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: 467 Temperature: 1.000000 Total energy: -679.013356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.013356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.333374 (E_RNA) where: Base-Base interactions energy: -469.541 where: short stacking energy: -214.346 Base-Backbone interact. energy: -1.692 local terms energy: -208.100222 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -683.857801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.857801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.428821 (E_RNA) where: Base-Base interactions energy: -466.983 where: short stacking energy: -203.217 Base-Backbone interact. energy: -1.071 local terms energy: -216.375279 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -66.415 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: 467 Temperature: 1.100000 Total energy: -668.859387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.859387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620980 (E_RNA) where: Base-Base interactions energy: -473.354 where: short stacking energy: -207.982 Base-Backbone interact. energy: -1.487 local terms energy: -194.780058 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -653.326609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.326609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.939483 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -227.093 Base-Backbone interact. energy: -0.922 local terms energy: -185.413260 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -632.415902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.415902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.974863 (E_RNA) where: Base-Base interactions energy: -455.093 where: short stacking energy: -200.019 Base-Backbone interact. energy: -0.381 local terms energy: -177.501079 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -60.557 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -599.586111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042084 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.471 local terms energy: -179.181130 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -592.032797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544807 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -180.249 Base-Backbone interact. energy: 0.802 local terms energy: -173.725759 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -517.918228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.918228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447524 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -156.813 Base-Backbone interact. energy: -1.080 local terms energy: -171.721949 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 5.529 (S_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: 468 Temperature: 0.900000 Total energy: -716.967286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.967286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.193669 (E_RNA) where: Base-Base interactions energy: -489.249 where: short stacking energy: -219.691 Base-Backbone interact. energy: -0.176 local terms energy: -227.768925 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -710.717666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.153510 (E_RNA) where: Base-Base interactions energy: -475.254 where: short stacking energy: -218.643 Base-Backbone interact. energy: -0.025 local terms energy: -235.874802 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -69.146 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -682.988052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.988052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.040018 (E_RNA) where: Base-Base interactions energy: -476.207 where: short stacking energy: -203.765 Base-Backbone interact. energy: -0.288 local terms energy: -206.545609 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -688.542191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.542191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.260251 (E_RNA) where: Base-Base interactions energy: -464.668 where: short stacking energy: -214.247 Base-Backbone interact. energy: -1.541 local terms energy: -223.051641 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -65.119 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -655.445301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.445301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.844922 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.828 local terms energy: -215.415954 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -644.271042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.271042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.386410 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.220 local terms energy: -215.964248 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -617.626271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.626271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.735007 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -187.466 Base-Backbone interact. energy: -0.144 local terms energy: -194.978937 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -593.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706896 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -177.400 Base-Backbone interact. energy: 0.369 local terms energy: -178.154404 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -53.559 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -619.256833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.256833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912220 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -196.703 Base-Backbone interact. energy: -1.180 local terms energy: -186.432422 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -54.829 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -570.331186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.331186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977121 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -185.723 Base-Backbone interact. energy: 0.358 local terms energy: -151.629130 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.343 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: 469 Temperature: 0.900000 Total energy: -728.735335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.735335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.987878 (E_RNA) where: Base-Base interactions energy: -501.302 where: short stacking energy: -229.423 Base-Backbone interact. energy: 2.494 local terms energy: -230.179887 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -68.048 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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -710.471627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.471627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.923552 (E_RNA) where: Base-Base interactions energy: -485.075 where: short stacking energy: -217.042 Base-Backbone interact. energy: -0.050 local terms energy: -225.798912 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -682.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685323 (E_RNA) where: Base-Base interactions energy: -462.419 where: short stacking energy: -215.032 Base-Backbone interact. energy: 0.717 local terms energy: -220.983208 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -685.495941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.495941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.765012 (E_RNA) where: Base-Base interactions energy: -469.654 where: short stacking energy: -206.360 Base-Backbone interact. energy: -0.382 local terms energy: -215.728362 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -672.603972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.603972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.048005 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -209.970 Base-Backbone interact. energy: -0.702 local terms energy: -204.865801 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -63.164 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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -630.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.377753 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -198.416 Base-Backbone interact. energy: 4.689 local terms energy: -210.948513 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 2.148 (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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -627.519769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.519769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.146237 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -189.728 Base-Backbone interact. energy: 0.046 local terms energy: -198.609833 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -619.589060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.589060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.563907 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -193.948 Base-Backbone interact. energy: -0.933 local terms energy: -182.150902 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -604.001155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658083 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -185.901 Base-Backbone interact. energy: 0.411 local terms energy: -189.620430 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -563.871169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369122 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.357 local terms energy: -178.634578 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -44.350 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -718.804954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.804954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.933769 (E_RNA) where: Base-Base interactions energy: -488.421 where: short stacking energy: -219.234 Base-Backbone interact. energy: -0.418 local terms energy: -230.094908 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -62.038 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -689.876832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.876832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.041928 (E_RNA) where: Base-Base interactions energy: -480.473 where: short stacking energy: -217.293 Base-Backbone interact. energy: -0.067 local terms energy: -209.501734 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -691.507583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.507583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.235797 (E_RNA) where: Base-Base interactions energy: -476.376 where: short stacking energy: -221.732 Base-Backbone interact. energy: 1.341 local terms energy: -217.200954 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -692.378698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.378698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.936368 (E_RNA) where: Base-Base interactions energy: -470.360 where: short stacking energy: -226.371 Base-Backbone interact. energy: -1.167 local terms energy: -221.409459 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -63.008 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -670.730783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.730783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.597172 (E_RNA) where: Base-Base interactions energy: -451.262 where: short stacking energy: -211.726 Base-Backbone interact. energy: 0.946 local terms energy: -221.280347 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -64.735 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -647.108308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.108308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.676997 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -198.604 Base-Backbone interact. energy: -0.321 local terms energy: -211.352572 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -640.125419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.125419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543172 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -188.586 Base-Backbone interact. energy: 0.149 local terms energy: -203.593300 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -58.884 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -612.902110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.902110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473835 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -186.379 Base-Backbone interact. energy: -0.141 local terms energy: -192.707086 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -534.298351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.298351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398064 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -153.146 Base-Backbone interact. energy: 1.020 local terms energy: -161.894721 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -31.072 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -571.793663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727179 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -169.729 Base-Backbone interact. energy: 0.386 local terms energy: -180.657375 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -728.133436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.133436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.364362 (E_RNA) where: Base-Base interactions energy: -487.076 where: short stacking energy: -235.180 Base-Backbone interact. energy: -0.169 local terms energy: -241.118853 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -65.596 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -718.263119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.263119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.520066 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -231.556 Base-Backbone interact. energy: -0.335 local terms energy: -218.898544 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -698.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.461121 (E_RNA) where: Base-Base interactions energy: -484.708 where: short stacking energy: -208.151 Base-Backbone interact. energy: -0.019 local terms energy: -213.734044 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -56.870 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -679.463802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.463802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.748282 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -206.552 Base-Backbone interact. energy: -1.190 local terms energy: -223.787172 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -64.505 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -654.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.220816 (E_RNA) where: Base-Base interactions energy: -452.578 where: short stacking energy: -212.354 Base-Backbone interact. energy: 3.022 local terms energy: -205.665660 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -57.495 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -664.489259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.489259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.713784 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -210.483 Base-Backbone interact. energy: -1.939 local terms energy: -210.455596 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -60.813 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: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -657.118274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.118274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.628178 (E_RNA) where: Base-Base interactions energy: -454.124 where: short stacking energy: -214.443 Base-Backbone interact. energy: -1.173 local terms energy: -203.330837 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -614.715665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.042116 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.288 local terms energy: -184.809275 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -524.708221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.893676 (E_RNA) where: Base-Base interactions energy: -371.918 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.115 local terms energy: -154.860894 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 2.185 (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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -510.896674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.081752 (E_RNA) where: Base-Base interactions energy: -362.572 where: short stacking energy: -158.680 Base-Backbone interact. energy: 0.176 local terms energy: -154.685955 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -39.891 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -715.061215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.061215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.244218 (E_RNA) where: Base-Base interactions energy: -486.621 where: short stacking energy: -224.116 Base-Backbone interact. energy: -1.072 local terms energy: -227.551277 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -64.184 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -709.569450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.569450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.154171 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -224.506 Base-Backbone interact. energy: -0.497 local terms energy: -232.515456 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -69.013 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -695.124809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.124809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.540755 (E_RNA) where: Base-Base interactions energy: -482.351 where: short stacking energy: -224.707 Base-Backbone interact. energy: -0.432 local terms energy: -212.757314 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -677.581298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.581298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.749887 (E_RNA) where: Base-Base interactions energy: -454.817 where: short stacking energy: -206.030 Base-Backbone interact. energy: -0.697 local terms energy: -222.235851 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -666.746031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.746031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.938319 (E_RNA) where: Base-Base interactions energy: -458.549 where: short stacking energy: -211.773 Base-Backbone interact. energy: 0.247 local terms energy: -209.636281 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -55.288 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -640.663173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.222567 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -198.320 Base-Backbone interact. energy: -0.193 local terms energy: -202.258694 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -630.467591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.467591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.651872 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -200.579 Base-Backbone interact. energy: -0.240 local terms energy: -191.249508 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -613.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668782 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -188.485 Base-Backbone interact. energy: 1.594 local terms energy: -196.292293 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -57.008 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -570.910105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.321478 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -166.311 Base-Backbone interact. energy: 0.601 local terms energy: -171.179849 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -536.919604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843857 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -155.918 Base-Backbone interact. energy: 1.344 local terms energy: -186.409005 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -45.518 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: 473 Temperature: 0.900000 Total energy: -726.434944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.434944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.620534 (E_RNA) where: Base-Base interactions energy: -497.399 where: short stacking energy: -240.225 Base-Backbone interact. energy: -0.006 local terms energy: -229.215932 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -66.522 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -710.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.403553 (E_RNA) where: Base-Base interactions energy: -493.045 where: short stacking energy: -231.166 Base-Backbone interact. energy: -0.057 local terms energy: -217.301256 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -68.490 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: 473 Temperature: 1.000000 Total energy: -694.274877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.274877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.658744 (E_RNA) where: Base-Base interactions energy: -479.606 where: short stacking energy: -226.692 Base-Backbone interact. energy: -0.898 local terms energy: -214.154143 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -664.056236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.056236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.119154 (E_RNA) where: Base-Base interactions energy: -455.556 where: short stacking energy: -213.032 Base-Backbone interact. energy: -0.438 local terms energy: -208.124900 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -58.280 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: 473 Temperature: 1.100000 Total energy: -647.954059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.954059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.594655 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -200.738 Base-Backbone interact. energy: -0.086 local terms energy: -202.271786 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -658.623482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.623482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.986700 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -200.606 Base-Backbone interact. energy: 2.189 local terms energy: -212.708741 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -631.187585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.187585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.125297 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -186.546 Base-Backbone interact. energy: 0.739 local terms energy: -205.115768 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -57.450 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -584.010877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894201 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.636 local terms energy: -184.499184 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -557.851755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480017 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.548 local terms energy: -158.143781 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -534.424364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044831 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -156.446 Base-Backbone interact. energy: 0.208 local terms energy: -171.174180 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -45.413 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -714.762069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.762069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.160343 (E_RNA) where: Base-Base interactions energy: -474.769 where: short stacking energy: -207.535 Base-Backbone interact. energy: -1.385 local terms energy: -239.005914 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -60.502 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -691.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.378150 (E_RNA) where: Base-Base interactions energy: -474.604 where: short stacking energy: -215.497 Base-Backbone interact. energy: -0.454 local terms energy: -217.319984 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -58.842 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -690.311433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.311433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.674427 (E_RNA) where: Base-Base interactions energy: -477.559 where: short stacking energy: -218.984 Base-Backbone interact. energy: -0.199 local terms energy: -212.917112 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -59.755 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -674.690803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.690803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.492190 (E_RNA) where: Base-Base interactions energy: -458.581 where: short stacking energy: -227.438 Base-Backbone interact. energy: -0.002 local terms energy: -216.909768 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -646.320558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.320558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.522458 (E_RNA) where: Base-Base interactions energy: -454.735 where: short stacking energy: -199.469 Base-Backbone interact. energy: -1.757 local terms energy: -190.030379 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -59.182 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -659.603439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.603439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.605116 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -208.674 Base-Backbone interact. energy: -1.234 local terms energy: -216.495814 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -621.271072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.702219 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -194.137 Base-Backbone interact. energy: -0.179 local terms energy: -201.687886 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -53.563 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -605.808102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658010 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -191.734 Base-Backbone interact. energy: -0.102 local terms energy: -179.504963 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -55.405 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -568.170952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496261 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -177.632 Base-Backbone interact. energy: -1.436 local terms energy: -180.392320 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.589 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: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -524.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.508097 (E_RNA) where: Base-Base interactions energy: -355.111 where: short stacking energy: -146.410 Base-Backbone interact. energy: -1.893 local terms energy: -171.504582 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 4.021 (S_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: 475 Temperature: 0.900000 Total energy: -719.825999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.825999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.049178 (E_RNA) where: Base-Base interactions energy: -485.091 where: short stacking energy: -221.765 Base-Backbone interact. energy: -0.029 local terms energy: -234.929332 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -65.416 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -701.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.788957 (E_RNA) where: Base-Base interactions energy: -477.239 where: short stacking energy: -218.134 Base-Backbone interact. energy: 2.146 local terms energy: -226.696224 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -61.396 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -691.511581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.511581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.405141 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -217.197 Base-Backbone interact. energy: -0.495 local terms energy: -223.652395 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -61.170 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -684.772748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.772748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.247592 (E_RNA) where: Base-Base interactions energy: -484.857 where: short stacking energy: -220.478 Base-Backbone interact. energy: -0.103 local terms energy: -200.288146 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -649.671592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.671592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.849569 (E_RNA) where: Base-Base interactions energy: -447.783 where: short stacking energy: -206.137 Base-Backbone interact. energy: -0.888 local terms energy: -201.178053 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -669.580215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.580215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.853354 (E_RNA) where: Base-Base interactions energy: -470.150 where: short stacking energy: -204.624 Base-Backbone interact. energy: -0.847 local terms energy: -198.856474 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -60.193 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -626.766542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.766542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245557 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -188.466 Base-Backbone interact. energy: -0.779 local terms energy: -190.450019 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -638.357159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799782 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -201.619 Base-Backbone interact. energy: -0.304 local terms energy: -205.537227 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -557.892107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.541286 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.752 local terms energy: -197.979809 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -528.678517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.678517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066014 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.563 local terms energy: -170.533007 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 4.387 (S_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: 476 Temperature: 0.900000 Total energy: -734.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.582117 (E_RNA) where: Base-Base interactions energy: -496.045 where: short stacking energy: -229.185 Base-Backbone interact. energy: -0.033 local terms energy: -238.504586 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -68.145 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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -704.654702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.654702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.004721 (E_RNA) where: Base-Base interactions energy: -492.758 where: short stacking energy: -226.948 Base-Backbone interact. energy: 0.670 local terms energy: -212.917017 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -63.365 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -682.763585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.355396 (E_RNA) where: Base-Base interactions energy: -480.218 where: short stacking energy: -213.794 Base-Backbone interact. energy: -0.804 local terms energy: -202.333593 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -54.551 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -680.590758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.590758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.694340 (E_RNA) where: Base-Base interactions energy: -476.685 where: short stacking energy: -203.588 Base-Backbone interact. energy: -0.097 local terms energy: -203.912657 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -59.188 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -655.712898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.712898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.491542 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -197.276 Base-Backbone interact. energy: 0.600 local terms energy: -201.285384 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -51.831 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -662.613941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.613941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.199180 (E_RNA) where: Base-Base interactions energy: -459.400 where: short stacking energy: -205.229 Base-Backbone interact. energy: 0.214 local terms energy: -204.012806 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -628.005660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.005660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.219313 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -200.198 Base-Backbone interact. energy: -0.108 local terms energy: -187.969357 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -57.051 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -577.636004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991242 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -170.079 Base-Backbone interact. energy: -1.234 local terms energy: -186.651235 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -558.111670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388441 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -174.473 Base-Backbone interact. energy: 0.966 local terms energy: -148.365571 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -513.068449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.068449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187316 (E_RNA) where: Base-Base interactions energy: -350.513 where: short stacking energy: -149.328 Base-Backbone interact. energy: 1.038 local terms energy: -166.712576 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.119 (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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -723.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.173951 (E_RNA) where: Base-Base interactions energy: -494.941 where: short stacking energy: -224.720 Base-Backbone interact. energy: -0.193 local terms energy: -229.039518 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -68.762 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -728.474702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.474702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.864507 (E_RNA) where: Base-Base interactions energy: -495.261 where: short stacking energy: -242.706 Base-Backbone interact. energy: -0.326 local terms energy: -233.276554 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -73.258 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -699.600196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.600196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.486538 (E_RNA) where: Base-Base interactions energy: -478.053 where: short stacking energy: -223.491 Base-Backbone interact. energy: 0.442 local terms energy: -222.876066 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -60.532 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: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -680.450795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.450795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.878300 (E_RNA) where: Base-Base interactions energy: -466.039 where: short stacking energy: -212.984 Base-Backbone interact. energy: -0.329 local terms energy: -214.509976 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -59.978 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -664.046911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.046911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.808804 (E_RNA) where: Base-Base interactions energy: -453.298 where: short stacking energy: -213.384 Base-Backbone interact. energy: 1.128 local terms energy: -212.638659 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -649.346797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.346797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.868552 (E_RNA) where: Base-Base interactions energy: -465.731 where: short stacking energy: -195.669 Base-Backbone interact. energy: -0.069 local terms energy: -184.067860 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -57.167 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -634.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.403977 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -199.217 Base-Backbone interact. energy: -0.027 local terms energy: -194.934207 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -586.263930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812584 (E_RNA) where: Base-Base interactions energy: -407.632 where: short stacking energy: -180.208 Base-Backbone interact. energy: 0.613 local terms energy: -181.793086 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 2.549 (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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -555.853567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116487 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.265 local terms energy: -167.784010 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -39.886 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -510.921348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215909 (E_RNA) where: Base-Base interactions energy: -354.559 where: short stacking energy: -148.375 Base-Backbone interact. energy: -0.172 local terms energy: -158.485392 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -729.953002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.166201 (E_RNA) where: Base-Base interactions energy: -505.235 where: short stacking energy: -227.179 Base-Backbone interact. energy: -0.072 local terms energy: -224.859926 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -710.118040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.118040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.492347 (E_RNA) where: Base-Base interactions energy: -476.461 where: short stacking energy: -215.001 Base-Backbone interact. energy: -0.049 local terms energy: -233.982289 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -689.045954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.045954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.257394 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -217.551 Base-Backbone interact. energy: -0.683 local terms energy: -224.238559 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -61.120 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -673.013134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.013134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.146229 (E_RNA) where: Base-Base interactions energy: -464.513 where: short stacking energy: -209.152 Base-Backbone interact. energy: -0.403 local terms energy: -209.229936 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -681.940022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.940022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.179637 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -219.844 Base-Backbone interact. energy: -2.923 local terms energy: -209.929556 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -58.990 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -650.483800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.483800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.328421 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -202.693 Base-Backbone interact. energy: -0.734 local terms energy: -213.238006 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -602.114607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540515 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -182.892 Base-Backbone interact. energy: -0.667 local terms energy: -192.461278 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -624.419094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.419094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.757833 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -193.208 Base-Backbone interact. energy: 1.499 local terms energy: -183.924478 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -552.069614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035673 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -167.714 Base-Backbone interact. energy: 0.035 local terms energy: -164.500811 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -507.467328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.467328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919600 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -153.937 Base-Backbone interact. energy: 0.060 local terms energy: -154.989567 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.741 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -715.197569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.197569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.299381 (E_RNA) where: Base-Base interactions energy: -482.751 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.767 local terms energy: -231.780886 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -70.729 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -711.208983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.208983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.512992 (E_RNA) where: Base-Base interactions energy: -490.725 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.305 local terms energy: -220.483089 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -65.751 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -690.009741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.009741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.516657 (E_RNA) where: Base-Base interactions energy: -481.213 where: short stacking energy: -217.955 Base-Backbone interact. energy: 1.113 local terms energy: -210.417337 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -55.258 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -665.141786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.141786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.307969 (E_RNA) where: Base-Base interactions energy: -473.353 where: short stacking energy: -208.267 Base-Backbone interact. energy: -1.316 local terms energy: -190.638308 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -661.702201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.702201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.052205 (E_RNA) where: Base-Base interactions energy: -462.827 where: short stacking energy: -211.147 Base-Backbone interact. energy: 1.111 local terms energy: -200.336323 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -637.443743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.231478 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -202.138 Base-Backbone interact. energy: 2.251 local terms energy: -203.721153 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -54.658 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -614.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.402335 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -190.439 Base-Backbone interact. energy: -0.827 local terms energy: -190.834743 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -616.038074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.038074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.579417 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -185.879 Base-Backbone interact. energy: 1.017 local terms energy: -180.749252 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -582.651950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361896 (E_RNA) where: Base-Base interactions energy: -417.912 where: short stacking energy: -195.807 Base-Backbone interact. energy: -0.173 local terms energy: -166.276980 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.565 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -501.392968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.949580 (E_RNA) where: Base-Base interactions energy: -338.976 where: short stacking energy: -172.772 Base-Backbone interact. energy: 5.772 local terms energy: -174.745162 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -726.088192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.088192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.659725 (E_RNA) where: Base-Base interactions energy: -494.762 where: short stacking energy: -233.547 Base-Backbone interact. energy: -0.775 local terms energy: -231.122559 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -706.797407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.797407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.273864 (E_RNA) where: Base-Base interactions energy: -489.572 where: short stacking energy: -233.952 Base-Backbone interact. energy: -0.265 local terms energy: -217.437329 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -692.150884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.438514 (E_RNA) where: Base-Base interactions energy: -479.636 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.022 local terms energy: -212.780879 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -686.614497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.614497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.904414 (E_RNA) where: Base-Base interactions energy: -479.138 where: short stacking energy: -212.114 Base-Backbone interact. energy: -1.513 local terms energy: -206.253388 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -57.542 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -665.693888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.693888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.206830 (E_RNA) where: Base-Base interactions energy: -469.512 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.239 local terms energy: -196.456099 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -635.110093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.110093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.101985 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -196.979 Base-Backbone interact. energy: -0.505 local terms energy: -200.288687 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -51.984 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -622.772797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.772797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.393841 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -193.755 Base-Backbone interact. energy: -1.025 local terms energy: -188.941813 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -612.196023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.196023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418724 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -195.438 Base-Backbone interact. energy: -0.758 local terms energy: -183.488286 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -53.021 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: 480 Temperature: 1.300000 Total energy: -611.566665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604943 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -194.926 Base-Backbone interact. energy: -0.805 local terms energy: -184.895837 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.472 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -502.400233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296373 (E_RNA) where: Base-Base interactions energy: -346.433 where: short stacking energy: -145.776 Base-Backbone interact. energy: 1.695 local terms energy: -165.558222 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 7.896 (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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -725.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.414461 (E_RNA) where: Base-Base interactions energy: -500.615 where: short stacking energy: -238.305 Base-Backbone interact. energy: -0.081 local terms energy: -224.718204 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -68.164 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -721.939305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.939305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.172612 (E_RNA) where: Base-Base interactions energy: -494.632 where: short stacking energy: -236.447 Base-Backbone interact. energy: -1.250 local terms energy: -226.290951 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -70.249 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: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -692.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.740888 (E_RNA) where: Base-Base interactions energy: -474.453 where: short stacking energy: -225.635 Base-Backbone interact. energy: -0.069 local terms energy: -218.218643 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -67.863 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -678.994988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.994988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.333216 (E_RNA) where: Base-Base interactions energy: -469.131 where: short stacking energy: -202.125 Base-Backbone interact. energy: -0.062 local terms energy: -210.140331 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -673.309347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.309347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.924546 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -213.463 Base-Backbone interact. energy: -0.739 local terms energy: -221.450623 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -635.911914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.911914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677362 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.253 local terms energy: -198.824640 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -56.432 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -643.474012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.474012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.822276 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -196.428 Base-Backbone interact. energy: -1.159 local terms energy: -205.423964 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -615.323998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.323998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.031111 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -191.186 Base-Backbone interact. energy: 0.196 local terms energy: -177.689893 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -558.751302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.095197 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.196 local terms energy: -183.087577 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -507.868045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.868045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610071 (E_RNA) where: Base-Base interactions energy: -345.155 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.519 local terms energy: -165.935658 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -720.864706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.864706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.963679 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -229.871 Base-Backbone interact. energy: -1.100 local terms energy: -224.664199 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -700.509705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.509705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.041491 (E_RNA) where: Base-Base interactions energy: -492.509 where: short stacking energy: -218.844 Base-Backbone interact. energy: 1.080 local terms energy: -209.611663 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -61.848 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -700.601269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.601269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.362781 (E_RNA) where: Base-Base interactions energy: -489.037 where: short stacking energy: -221.960 Base-Backbone interact. energy: -0.087 local terms energy: -212.238480 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -681.332215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.332215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.970448 (E_RNA) where: Base-Base interactions energy: -468.341 where: short stacking energy: -208.856 Base-Backbone interact. energy: 0.479 local terms energy: -214.108042 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -64.470 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -659.792349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.792349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.476605 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -206.160 Base-Backbone interact. energy: -1.174 local terms energy: -214.517722 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -58.974 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: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -652.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.611226 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -192.479 Base-Backbone interact. energy: -2.432 local terms energy: -198.079204 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -53.286 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -647.919912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.360898 (E_RNA) where: Base-Base interactions energy: -449.846 where: short stacking energy: -200.492 Base-Backbone interact. energy: -0.186 local terms energy: -198.328329 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -602.823582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245169 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.612 local terms energy: -177.957059 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -564.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677832 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.154 local terms energy: -188.830699 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -49.509 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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -514.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.858284 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.229 local terms energy: -159.580209 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -725.505386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.505386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.417213 (E_RNA) where: Base-Base interactions energy: -498.030 where: short stacking energy: -226.941 Base-Backbone interact. energy: 0.572 local terms energy: -228.959062 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -67.341 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -703.669619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.669619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.413656 (E_RNA) where: Base-Base interactions energy: -480.347 where: short stacking energy: -217.433 Base-Backbone interact. energy: -0.545 local terms energy: -223.522303 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -676.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.416382 (E_RNA) where: Base-Base interactions energy: -457.520 where: short stacking energy: -206.569 Base-Backbone interact. energy: -2.059 local terms energy: -217.837031 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -698.986167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.986167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.400375 (E_RNA) where: Base-Base interactions energy: -488.007 where: short stacking energy: -219.331 Base-Backbone interact. energy: -0.749 local terms energy: -210.644902 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -644.837703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.837703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.358530 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -206.989 Base-Backbone interact. energy: -0.398 local terms energy: -194.723147 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -53.948 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -641.720838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.720838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.795009 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -196.110 Base-Backbone interact. energy: -1.217 local terms energy: -198.258708 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -624.446705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.033896 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -181.940 Base-Backbone interact. energy: 0.166 local terms energy: -199.145594 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -609.052233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.887454 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -177.388 Base-Backbone interact. energy: -1.330 local terms energy: -186.455149 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -44.593 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -596.835191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887512 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.176 local terms energy: -180.611523 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -47.467 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: 483 Temperature: 1.350000 Total energy: -517.625996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.625996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879647 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -158.529 Base-Backbone interact. energy: 0.041 local terms energy: -154.898132 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -709.679557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.679557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.923319 (E_RNA) where: Base-Base interactions energy: -486.405 where: short stacking energy: -220.824 Base-Backbone interact. energy: -0.662 local terms energy: -222.855640 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -65.997 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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -707.743748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.743748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.159587 (E_RNA) where: Base-Base interactions energy: -488.337 where: short stacking energy: -220.624 Base-Backbone interact. energy: -0.880 local terms energy: -218.943036 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -62.919 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -710.315740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.315740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.238010 (E_RNA) where: Base-Base interactions energy: -493.559 where: short stacking energy: -224.383 Base-Backbone interact. energy: -0.069 local terms energy: -217.610390 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -64.894 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -670.586774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.586774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.821938 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -213.929 Base-Backbone interact. energy: 0.613 local terms energy: -217.748961 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -60.721 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -669.548220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.548220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.350785 (E_RNA) where: Base-Base interactions energy: -452.747 where: short stacking energy: -213.850 Base-Backbone interact. energy: -0.635 local terms energy: -216.969230 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -62.633 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -636.768423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.768423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.111246 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -191.885 Base-Backbone interact. energy: -0.263 local terms energy: -205.229951 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -53.339 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -650.315316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.315316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.085657 (E_RNA) where: Base-Base interactions energy: -453.598 where: short stacking energy: -205.497 Base-Backbone interact. energy: 0.560 local terms energy: -198.047995 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -612.652204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.652204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525579 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -183.733 Base-Backbone interact. energy: -0.708 local terms energy: -189.922846 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -53.885 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -532.101593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116096 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -161.181 Base-Backbone interact. energy: 2.332 local terms energy: -161.242587 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 6.015 (S_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: -574.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272052 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -181.935 Base-Backbone interact. energy: 6.579 local terms energy: -172.413049 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -715.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.671982 (E_RNA) where: Base-Base interactions energy: -495.666 where: short stacking energy: -224.987 Base-Backbone interact. energy: 1.136 local terms energy: -221.141523 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -60.659 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -710.419665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.419665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.927158 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -234.227 Base-Backbone interact. energy: -0.304 local terms energy: -232.535157 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -69.577 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -686.272879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.272879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.913113 (E_RNA) where: Base-Base interactions energy: -476.893 where: short stacking energy: -209.921 Base-Backbone interact. energy: 0.048 local terms energy: -210.068583 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -58.619 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -683.690584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.690584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.028316 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.372 local terms energy: -218.951811 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -660.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.407913 (E_RNA) where: Base-Base interactions energy: -459.931 where: short stacking energy: -207.629 Base-Backbone interact. energy: 0.335 local terms energy: -201.811249 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -669.443302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.443302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.984826 (E_RNA) where: Base-Base interactions energy: -453.050 where: short stacking energy: -214.272 Base-Backbone interact. energy: -0.338 local terms energy: -216.596897 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -54.607 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -601.184611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540770 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.454 local terms energy: -190.186240 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.419 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -600.061842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624408 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.385 local terms energy: -181.169756 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -54.627 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -543.241983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681088 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.422 local terms energy: -172.546796 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -48.040 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -578.433473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605957 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -177.131 Base-Backbone interact. energy: 1.515 local terms energy: -183.968349 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -733.887661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.114037 (E_RNA) where: Base-Base interactions energy: -510.737 where: short stacking energy: -231.832 Base-Backbone interact. energy: -0.940 local terms energy: -222.436809 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -719.367919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.367919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.189820 (E_RNA) where: Base-Base interactions energy: -486.070 where: short stacking energy: -225.994 Base-Backbone interact. energy: -0.020 local terms energy: -234.099607 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -67.646 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -714.487051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.487051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.766190 (E_RNA) where: Base-Base interactions energy: -492.914 where: short stacking energy: -230.323 Base-Backbone interact. energy: -0.376 local terms energy: -221.476519 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -675.327233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.327233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.597551 (E_RNA) where: Base-Base interactions energy: -462.549 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.754 local terms energy: -212.294292 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -59.822 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -669.173815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.173815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.320868 (E_RNA) where: Base-Base interactions energy: -459.481 where: short stacking energy: -208.680 Base-Backbone interact. energy: -0.015 local terms energy: -209.825320 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -634.655021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.655021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.542733 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.103 local terms energy: -194.666636 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -64.617 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: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -607.891543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446296 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -184.841 Base-Backbone interact. energy: -1.014 local terms energy: -187.070663 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -58.918 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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -623.794364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.794364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111444 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -196.918 Base-Backbone interact. energy: 0.693 local terms energy: -192.857003 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -52.814 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -564.624619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283126 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.192 local terms energy: -163.826623 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -521.136772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666012 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -144.456 Base-Backbone interact. energy: -1.065 local terms energy: -177.217092 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 5.529 (S_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: 487 Temperature: 0.900000 Total energy: -729.232544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.232544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.287843 (E_RNA) where: Base-Base interactions energy: -497.251 where: short stacking energy: -241.151 Base-Backbone interact. energy: -0.018 local terms energy: -232.019123 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -68.957 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: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -692.366957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.366957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.765401 (E_RNA) where: Base-Base interactions energy: -475.326 where: short stacking energy: -193.857 Base-Backbone interact. energy: -0.189 local terms energy: -217.250138 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -57.105 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -700.512594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.852131 (E_RNA) where: Base-Base interactions energy: -477.436 where: short stacking energy: -204.605 Base-Backbone interact. energy: -2.239 local terms energy: -222.177715 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -63.460 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -685.348637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.348637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.692051 (E_RNA) where: Base-Base interactions energy: -477.161 where: short stacking energy: -219.589 Base-Backbone interact. energy: 0.711 local terms energy: -209.242462 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -62.531 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -646.712538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.712538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.381416 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -212.602 Base-Backbone interact. energy: -0.488 local terms energy: -195.752257 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -57.792 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -645.115003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.115003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.593252 (E_RNA) where: Base-Base interactions energy: -457.337 where: short stacking energy: -199.882 Base-Backbone interact. energy: -0.341 local terms energy: -187.914955 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -632.066865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.066865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.239262 (E_RNA) where: Base-Base interactions energy: -450.074 where: short stacking energy: -204.401 Base-Backbone interact. energy: -0.103 local terms energy: -182.062471 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -602.693077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207003 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -193.841 Base-Backbone interact. energy: -0.476 local terms energy: -181.837573 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.905 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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -571.381603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255164 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -187.730 Base-Backbone interact. energy: -0.846 local terms energy: -143.062495 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -540.118225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.118225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586900 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -159.229 Base-Backbone interact. energy: 1.139 local terms energy: -151.941709 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -729.511283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.511283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.927611 (E_RNA) where: Base-Base interactions energy: -504.676 where: short stacking energy: -229.294 Base-Backbone interact. energy: -0.579 local terms energy: -224.672424 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -707.596257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.596257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.881066 (E_RNA) where: Base-Base interactions energy: -478.515 where: short stacking energy: -225.108 Base-Backbone interact. energy: -0.585 local terms energy: -228.781270 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -64.526 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -689.360702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.360702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.838514 (E_RNA) where: Base-Base interactions energy: -472.437 where: short stacking energy: -218.580 Base-Backbone interact. energy: -0.094 local terms energy: -217.307811 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -672.540026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.000943 (E_RNA) where: Base-Base interactions energy: -468.600 where: short stacking energy: -209.659 Base-Backbone interact. energy: -0.671 local terms energy: -203.729288 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -650.249709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.249709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.597284 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.939 local terms energy: -203.783356 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -625.250446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.250446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.511203 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -196.742 Base-Backbone interact. energy: -0.119 local terms energy: -184.541958 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.968 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -630.114985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.114985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.360952 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -194.314 Base-Backbone interact. energy: -0.566 local terms energy: -199.354771 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -616.519119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165483 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -208.229 Base-Backbone interact. energy: -0.071 local terms energy: -183.290077 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.961 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: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -595.665124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080095 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -178.420 Base-Backbone interact. energy: -0.825 local terms energy: -182.578671 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -534.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.535898 (E_RNA) where: Base-Base interactions energy: -383.910 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.459 local terms energy: -150.166898 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -711.298213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.298213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.362837 (E_RNA) where: Base-Base interactions energy: -475.139 where: short stacking energy: -214.644 Base-Backbone interact. energy: -0.643 local terms energy: -235.581066 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -64.664 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: 489 Temperature: 0.950000 Total energy: -708.422881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.422881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.991483 (E_RNA) where: Base-Base interactions energy: -480.516 where: short stacking energy: -221.353 Base-Backbone interact. energy: -1.567 local terms energy: -227.908544 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -701.057655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.057655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.323115 (E_RNA) where: Base-Base interactions energy: -486.610 where: short stacking energy: -210.623 Base-Backbone interact. energy: -1.341 local terms energy: -213.372512 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -682.351160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.351160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.499139 (E_RNA) where: Base-Base interactions energy: -481.601 where: short stacking energy: -209.394 Base-Backbone interact. energy: -0.115 local terms energy: -200.782306 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -63.886 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -669.737727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.737727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.293804 (E_RNA) where: Base-Base interactions energy: -467.446 where: short stacking energy: -214.899 Base-Backbone interact. energy: -0.938 local terms energy: -201.910382 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -66.077 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -660.768144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.768144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.963013 (E_RNA) where: Base-Base interactions energy: -452.608 where: short stacking energy: -204.961 Base-Backbone interact. energy: -0.196 local terms energy: -208.159001 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -635.289285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.289285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.765678 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -205.605 Base-Backbone interact. energy: -0.138 local terms energy: -189.425992 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -626.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.198608 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -191.212 Base-Backbone interact. energy: -0.962 local terms energy: -195.330897 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -57.000 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -606.571238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.571238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512102 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -181.972 Base-Backbone interact. energy: -0.264 local terms energy: -188.329847 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -48.382 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -522.979587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.979587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.184086 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.616 local terms energy: -173.363025 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 3.204 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -711.647297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.647297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.453392 (E_RNA) where: Base-Base interactions energy: -489.714 where: short stacking energy: -226.112 Base-Backbone interact. energy: -0.507 local terms energy: -222.231856 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -710.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.066658 (E_RNA) where: Base-Base interactions energy: -491.787 where: short stacking energy: -230.666 Base-Backbone interact. energy: -0.200 local terms energy: -219.079958 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -714.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.244872 (E_RNA) where: Base-Base interactions energy: -484.650 where: short stacking energy: -221.719 Base-Backbone interact. energy: -0.331 local terms energy: -230.263310 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -684.709417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.709417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.889274 (E_RNA) where: Base-Base interactions energy: -462.416 where: short stacking energy: -211.047 Base-Backbone interact. energy: -0.217 local terms energy: -222.256223 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -69.033 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -667.041101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.041101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.400773 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.494 local terms energy: -203.976595 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -631.649667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.258553 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -200.337 Base-Backbone interact. energy: 0.378 local terms energy: -194.764789 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -640.431720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.431720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.737591 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -188.742 Base-Backbone interact. energy: -1.212 local terms energy: -198.639239 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -607.247775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723854 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -197.506 Base-Backbone interact. energy: -1.343 local terms energy: -180.803373 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.187 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -601.529280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000034 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.523 local terms energy: -179.714152 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -45.404 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: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -524.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.323053 (E_RNA) where: Base-Base interactions energy: -355.279 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.365 local terms energy: -170.678671 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -725.574540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.574540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.721051 (E_RNA) where: Base-Base interactions energy: -494.386 where: short stacking energy: -228.699 Base-Backbone interact. energy: -0.010 local terms energy: -231.325174 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -708.575299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.575299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.060925 (E_RNA) where: Base-Base interactions energy: -485.479 where: short stacking energy: -219.955 Base-Backbone interact. energy: -0.031 local terms energy: -223.551261 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -693.317150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.784020 (E_RNA) where: Base-Base interactions energy: -482.375 where: short stacking energy: -221.553 Base-Backbone interact. energy: 2.125 local terms energy: -213.533598 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -683.784798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.784798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.929169 (E_RNA) where: Base-Base interactions energy: -469.735 where: short stacking energy: -219.164 Base-Backbone interact. energy: 3.282 local terms energy: -217.476190 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -61.733 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -655.883442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.883442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.565270 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -206.794 Base-Backbone interact. energy: -0.034 local terms energy: -207.555239 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -642.153946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.153946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.984875 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.008 local terms energy: -205.644068 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -596.537883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039385 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -179.577 Base-Backbone interact. energy: -0.562 local terms energy: -187.587708 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -596.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468993 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -172.462 Base-Backbone interact. energy: -1.794 local terms energy: -182.215076 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -40.122 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -563.904666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204006 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -157.954 Base-Backbone interact. energy: 0.680 local terms energy: -172.397671 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -544.138367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263723 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -157.965 Base-Backbone interact. energy: 0.174 local terms energy: -158.716701 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -706.441634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.441634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.192377 (E_RNA) where: Base-Base interactions energy: -495.289 where: short stacking energy: -213.786 Base-Backbone interact. energy: -0.348 local terms energy: -211.555367 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -714.255759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.255759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.457957 (E_RNA) where: Base-Base interactions energy: -493.578 where: short stacking energy: -230.802 Base-Backbone interact. energy: -0.128 local terms energy: -220.752182 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -679.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.966011 (E_RNA) where: Base-Base interactions energy: -469.147 where: short stacking energy: -207.940 Base-Backbone interact. energy: -0.184 local terms energy: -210.635259 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -53.451 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: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -687.335543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.335543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.432470 (E_RNA) where: Base-Base interactions energy: -474.651 where: short stacking energy: -209.437 Base-Backbone interact. energy: -0.151 local terms energy: -212.631372 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -63.232 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -676.465457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.465457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.859818 (E_RNA) where: Base-Base interactions energy: -464.355 where: short stacking energy: -198.718 Base-Backbone interact. energy: -0.418 local terms energy: -212.086757 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -630.682818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.682818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.343810 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -199.550 Base-Backbone interact. energy: -0.062 local terms energy: -203.875635 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -54.642 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -635.513597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.513597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.578150 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -191.374 Base-Backbone interact. energy: -0.194 local terms energy: -193.222543 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -586.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728018 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -196.959 Base-Backbone interact. energy: -0.152 local terms energy: -180.690867 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -52.990 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: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -604.059349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712942 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -189.625 Base-Backbone interact. energy: -0.699 local terms energy: -170.286010 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -560.424492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.424492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655953 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.954 local terms energy: -177.092497 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -713.622460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.622460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.718484 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -213.238 Base-Backbone interact. energy: -0.524 local terms energy: -219.816019 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -60.732 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: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -711.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.583914 (E_RNA) where: Base-Base interactions energy: -478.871 where: short stacking energy: -228.128 Base-Backbone interact. energy: -0.477 local terms energy: -232.235868 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -694.059242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.059242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.474280 (E_RNA) where: Base-Base interactions energy: -479.588 where: short stacking energy: -212.026 Base-Backbone interact. energy: 1.102 local terms energy: -215.988432 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -55.786 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -679.970584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.310841 (E_RNA) where: Base-Base interactions energy: -459.016 where: short stacking energy: -218.981 Base-Backbone interact. energy: 1.461 local terms energy: -222.756260 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -65.448 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -681.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.990168 (E_RNA) where: Base-Base interactions energy: -464.508 where: short stacking energy: -218.824 Base-Backbone interact. energy: -1.020 local terms energy: -216.462130 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -61.765 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -641.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.086090 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -211.936 Base-Backbone interact. energy: -0.916 local terms energy: -197.754393 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -618.570179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.570179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.738522 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -180.873 Base-Backbone interact. energy: -0.901 local terms energy: -194.357833 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -585.919002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268759 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -183.676 Base-Backbone interact. energy: -1.560 local terms energy: -178.016891 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -569.677620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619730 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -167.422 Base-Backbone interact. energy: -1.002 local terms energy: -177.104363 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.069 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -553.165974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824662 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.273 local terms energy: -167.650058 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -725.597096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.990243 (E_RNA) where: Base-Base interactions energy: -491.351 where: short stacking energy: -231.996 Base-Backbone interact. energy: -1.013 local terms energy: -233.625568 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -707.464362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.464362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.854979 (E_RNA) where: Base-Base interactions energy: -489.804 where: short stacking energy: -227.672 Base-Backbone interact. energy: -1.224 local terms energy: -216.826612 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -676.436058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.436058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.931087 (E_RNA) where: Base-Base interactions energy: -460.329 where: short stacking energy: -219.015 Base-Backbone interact. energy: -1.299 local terms energy: -215.303561 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -676.847747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.847747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.490116 (E_RNA) where: Base-Base interactions energy: -457.671 where: short stacking energy: -212.945 Base-Backbone interact. energy: -0.198 local terms energy: -219.621431 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -63.288 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -677.446772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.446772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.952627 (E_RNA) where: Base-Base interactions energy: -458.483 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.406 local terms energy: -219.063191 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -59.390 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -654.583394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.583394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.074017 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -185.905 Base-Backbone interact. energy: 0.630 local terms energy: -216.628844 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -57.269 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: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -622.312158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.529772 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -200.865 Base-Backbone interact. energy: 0.265 local terms energy: -177.103862 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -576.425440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.425440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056996 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.133 local terms energy: -179.742040 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -591.310040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711649 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.405 local terms energy: -176.808484 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.674 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -538.844915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837383 (E_RNA) where: Base-Base interactions energy: -379.849 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.234 local terms energy: -159.754817 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.381 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -719.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.832499 (E_RNA) where: Base-Base interactions energy: -497.265 where: short stacking energy: -229.199 Base-Backbone interact. energy: 0.743 local terms energy: -223.310435 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -722.523547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.523547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.950972 (E_RNA) where: Base-Base interactions energy: -490.775 where: short stacking energy: -220.910 Base-Backbone interact. energy: -0.114 local terms energy: -232.062052 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -61.537 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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -708.657715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.657715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.111915 (E_RNA) where: Base-Base interactions energy: -493.215 where: short stacking energy: -228.278 Base-Backbone interact. energy: -0.059 local terms energy: -215.838786 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -64.843 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: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -670.938629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.938629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.377257 (E_RNA) where: Base-Base interactions energy: -453.794 where: short stacking energy: -200.183 Base-Backbone interact. energy: -1.731 local terms energy: -215.852431 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -681.639861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.639861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.999932 (E_RNA) where: Base-Base interactions energy: -471.068 where: short stacking energy: -214.385 Base-Backbone interact. energy: -0.516 local terms energy: -210.416517 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -653.028406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.028406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.345177 (E_RNA) where: Base-Base interactions energy: -462.909 where: short stacking energy: -207.106 Base-Backbone interact. energy: 0.301 local terms energy: -190.737030 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -639.232171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.232171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.733577 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.829 local terms energy: -190.090388 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -53.805 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -604.730162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.850493 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -193.722 Base-Backbone interact. energy: -1.229 local terms energy: -184.735696 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -57.322 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: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -589.771294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126286 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -174.943 Base-Backbone interact. energy: -1.037 local terms energy: -175.269046 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.142 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -533.692571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285588 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.222 local terms energy: -159.302039 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -38.688 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -720.376925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.376925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.136445 (E_RNA) where: Base-Base interactions energy: -491.848 where: short stacking energy: -218.053 Base-Backbone interact. energy: -1.921 local terms energy: -227.367576 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -63.444 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -707.019506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.019506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.259656 (E_RNA) where: Base-Base interactions energy: -478.912 where: short stacking energy: -225.526 Base-Backbone interact. energy: -0.023 local terms energy: -228.325023 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -721.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.817093 (E_RNA) where: Base-Base interactions energy: -482.654 where: short stacking energy: -228.574 Base-Backbone interact. energy: 0.223 local terms energy: -239.386566 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -688.769780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.769780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.328607 (E_RNA) where: Base-Base interactions energy: -489.284 where: short stacking energy: -215.175 Base-Backbone interact. energy: -0.568 local terms energy: -199.476433 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -60.102 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -643.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.842408 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -205.132 Base-Backbone interact. energy: 2.239 local terms energy: -199.492539 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -56.263 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -638.465242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.465242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.867852 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -202.630 Base-Backbone interact. energy: -0.530 local terms energy: -188.184702 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -636.179587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.179587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.317453 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -201.731 Base-Backbone interact. energy: -0.330 local terms energy: -202.374082 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -56.820 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -595.656417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.656417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049372 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -177.177 Base-Backbone interact. energy: 0.162 local terms energy: -182.857823 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -567.446425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815704 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -165.946 Base-Backbone interact. energy: -1.643 local terms energy: -167.367666 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -571.157243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498435 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -192.044 Base-Backbone interact. energy: 0.088 local terms energy: -161.156964 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -720.854674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.334821 (E_RNA) where: Base-Base interactions energy: -490.556 where: short stacking energy: -227.891 Base-Backbone interact. energy: -1.659 local terms energy: -229.119316 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -65.811 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: 497 Temperature: 0.950000 Total energy: -709.496354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.496354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.923202 (E_RNA) where: Base-Base interactions energy: -482.985 where: short stacking energy: -227.321 Base-Backbone interact. energy: -0.594 local terms energy: -226.344057 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -65.751 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -694.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.715896 (E_RNA) where: Base-Base interactions energy: -479.052 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.357 local terms energy: -215.306439 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -719.246685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.246685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.379220 (E_RNA) where: Base-Base interactions energy: -502.082 where: short stacking energy: -225.421 Base-Backbone interact. energy: -0.087 local terms energy: -217.210415 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -678.404311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.404311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.764012 (E_RNA) where: Base-Base interactions energy: -463.225 where: short stacking energy: -215.093 Base-Backbone interact. energy: -0.850 local terms energy: -214.688380 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -659.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.424307 (E_RNA) where: Base-Base interactions energy: -454.947 where: short stacking energy: -206.927 Base-Backbone interact. energy: -1.626 local terms energy: -202.850490 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -615.255227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.255227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821814 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -184.649 Base-Backbone interact. energy: -1.216 local terms energy: -196.021983 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -53.765 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -613.091879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.006856 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -174.052 Base-Backbone interact. energy: -2.228 local terms energy: -181.219346 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -49.764 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -568.513207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738280 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.645 local terms energy: -179.197717 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -44.121 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -552.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526777 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.956 local terms energy: -177.261316 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -46.979 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: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -724.666441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.666441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.130863 (E_RNA) where: Base-Base interactions energy: -493.762 where: short stacking energy: -239.253 Base-Backbone interact. energy: -0.402 local terms energy: -230.966842 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -713.892580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.892580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.111957 (E_RNA) where: Base-Base interactions energy: -488.035 where: short stacking energy: -224.540 Base-Backbone interact. energy: -0.007 local terms energy: -226.069434 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -715.039462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.039462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.318994 (E_RNA) where: Base-Base interactions energy: -493.207 where: short stacking energy: -235.641 Base-Backbone interact. energy: -0.281 local terms energy: -221.831432 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -66.517 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -672.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.732407 (E_RNA) where: Base-Base interactions energy: -458.687 where: short stacking energy: -202.708 Base-Backbone interact. energy: 0.489 local terms energy: -214.534767 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -61.522 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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -676.912490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.912490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.056723 (E_RNA) where: Base-Base interactions energy: -454.498 where: short stacking energy: -218.500 Base-Backbone interact. energy: -0.287 local terms energy: -223.271740 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -61.815 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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -657.069002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.069002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.693297 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -196.060 Base-Backbone interact. energy: -0.305 local terms energy: -210.559337 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -639.664250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.664250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.931211 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -192.393 Base-Backbone interact. energy: -0.863 local terms energy: -206.095115 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -592.172709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513257 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -186.069 Base-Backbone interact. energy: -1.285 local terms energy: -194.141635 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -566.777836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693270 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -176.986 Base-Backbone interact. energy: -1.302 local terms energy: -171.703129 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -41.044 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: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -547.368659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.368659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544487 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -176.988 Base-Backbone interact. energy: 4.034 local terms energy: -165.122252 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -46.066 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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -724.311814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.311814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.791964 (E_RNA) where: Base-Base interactions energy: -492.191 where: short stacking energy: -231.993 Base-Backbone interact. energy: -1.195 local terms energy: -231.406072 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -63.869 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: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -726.542746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.542746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.659770 (E_RNA) where: Base-Base interactions energy: -500.618 where: short stacking energy: -235.658 Base-Backbone interact. energy: -0.575 local terms energy: -226.466288 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -67.532 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -709.993732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.414037 (E_RNA) where: Base-Base interactions energy: -489.649 where: short stacking energy: -239.970 Base-Backbone interact. energy: -0.337 local terms energy: -220.428175 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -672.621635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.621635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.067055 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -204.744 Base-Backbone interact. energy: -1.009 local terms energy: -206.538118 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -645.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.230683 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -199.570 Base-Backbone interact. energy: -0.046 local terms energy: -214.397637 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -51.484 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: 499 Temperature: 1.150000 Total energy: -662.494815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.494815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.014277 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -209.663 Base-Backbone interact. energy: -0.124 local terms energy: -216.063931 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -631.626021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.626021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.189097 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -206.000 Base-Backbone interact. energy: -0.009 local terms energy: -198.950619 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -58.772 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: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -572.758265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645035 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.574 local terms energy: -172.159342 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -614.520025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.520025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.349685 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -192.043 Base-Backbone interact. energy: -0.862 local terms energy: -187.876397 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -574.609330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610616 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.330 local terms energy: -170.710950 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -724.204646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.204646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.245282 (E_RNA) where: Base-Base interactions energy: -501.670 where: short stacking energy: -227.950 Base-Backbone interact. energy: -0.705 local terms energy: -221.870111 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -704.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.944512 (E_RNA) where: Base-Base interactions energy: -484.134 where: short stacking energy: -226.385 Base-Backbone interact. energy: 0.863 local terms energy: -221.673513 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -60.963 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -683.917535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.917535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.602892 (E_RNA) where: Base-Base interactions energy: -474.225 where: short stacking energy: -224.833 Base-Backbone interact. energy: -0.734 local terms energy: -209.643769 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -679.476379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.637138 (E_RNA) where: Base-Base interactions energy: -462.942 where: short stacking energy: -213.257 Base-Backbone interact. energy: -0.406 local terms energy: -216.288917 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -655.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.851552 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -198.408 Base-Backbone interact. energy: -0.685 local terms energy: -210.239304 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -56.464 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -643.480867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.480867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.993378 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -191.197 Base-Backbone interact. energy: 1.560 local terms energy: -209.739175 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -55.924 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -620.424223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.424223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.256903 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -191.348 Base-Backbone interact. energy: 0.091 local terms energy: -191.642480 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -54.890 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: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -590.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831179 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -172.856 Base-Backbone interact. energy: 0.771 local terms energy: -197.065334 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -581.355498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115410 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.897 local terms energy: -165.616650 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -47.980 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: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -579.832731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488141 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -165.026 Base-Backbone interact. energy: -1.247 local terms energy: -176.113014 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -50.466 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: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -733.996790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.996790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.132446 (E_RNA) where: Base-Base interactions energy: -501.921 where: short stacking energy: -232.916 Base-Backbone interact. energy: -0.107 local terms energy: -232.104563 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -712.754190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.754190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.997284 (E_RNA) where: Base-Base interactions energy: -492.983 where: short stacking energy: -216.826 Base-Backbone interact. energy: -0.191 local terms energy: -219.823034 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -698.492778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.006253 (E_RNA) where: Base-Base interactions energy: -484.411 where: short stacking energy: -230.864 Base-Backbone interact. energy: -1.134 local terms energy: -213.461222 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -61.825 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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -677.939359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.939359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.596208 (E_RNA) where: Base-Base interactions energy: -463.119 where: short stacking energy: -215.601 Base-Backbone interact. energy: -0.074 local terms energy: -215.403345 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -655.064603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.064603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.297374 (E_RNA) where: Base-Base interactions energy: -452.076 where: short stacking energy: -197.453 Base-Backbone interact. energy: 0.494 local terms energy: -203.715297 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -640.721797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.721797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.993796 (E_RNA) where: Base-Base interactions energy: -451.065 where: short stacking energy: -192.527 Base-Backbone interact. energy: 0.351 local terms energy: -190.279708 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -56.611 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -605.236857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795221 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -197.825 Base-Backbone interact. energy: -1.037 local terms energy: -167.644961 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -585.536230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732343 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.646 local terms energy: -186.128661 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -46.293 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: 501 Temperature: 1.300000 Total energy: -590.456386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366786 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.196 local terms energy: -176.002317 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -565.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106963 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -172.236 Base-Backbone interact. energy: 0.218 local terms energy: -169.704006 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -45.742 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 31848702 moves confirmed later: 35287015 all moves confirmed: 67135717 percent of confirmed moves: 8.391965 current total energy: -635.173099 recalc. total energy: -635.173099 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 33026430 moves confirmed later: 37089171 all moves confirmed: 70115601 percent of confirmed moves: 8.764450 current total energy: -667.503046 recalc. total energy: -667.503046 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 31761762 moves confirmed later: 35281808 all moves confirmed: 67043570 percent of confirmed moves: 8.380446 current total energy: -647.920802 recalc. total energy: -647.920802 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32202206 moves confirmed later: 35967951 all moves confirmed: 68170157 percent of confirmed moves: 8.521270 current total energy: -625.961693 recalc. total energy: -625.961693 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 33213445 moves confirmed later: 37245698 all moves confirmed: 70459143 percent of confirmed moves: 8.807393 current total energy: -589.604404 recalc. total energy: -589.604404 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 31366529 moves confirmed later: 34829665 all moves confirmed: 66196194 percent of confirmed moves: 8.274524 current total energy: -560.265982 recalc. total energy: -560.265982 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 32814267 moves confirmed later: 36773231 all moves confirmed: 69587498 percent of confirmed moves: 8.698437 current total energy: -558.431666 recalc. total energy: -558.431666 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 31593115 moves confirmed later: 35134530 all moves confirmed: 66727645 percent of confirmed moves: 8.340956 current total energy: -509.669754 recalc. total energy: -509.669754 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 32088390 moves confirmed later: 35729064 all moves confirmed: 67817454 percent of confirmed moves: 8.477182 current total energy: -503.884091 recalc. total energy: -503.884091 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 32561138 moves confirmed later: 36490932 all moves confirmed: 69052070 percent of confirmed moves: 8.631509 current total energy: -485.481443 recalc. total energy: -485.481443 out arg RESULTS//1/BPA-f28b3035_01 Time of doing 8000000 iterations: 10454.133 seconds