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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/vhl_os3-58c7bd2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os3-58c7bd2e/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAGCGGACAUUCUGCGUGCCCGUAGACGAUAGUGCGAACCCCAGGAUUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((.(((.((((((.............)))))))))))....((((.....(((((((.........))))...)))))))..._ nucl1: 14, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 55, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 54, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 53, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 46, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 45, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 44, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 43, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -336.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274860 (E_RNA) where: Base-Base interactions energy: -5.179 where: short stacking energy: -5.179 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -466.681590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.681590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.681590 (E_RNA) where: Base-Base interactions energy: -208.221 where: short stacking energy: -189.584 Base-Backbone interact. energy: 0.447 local terms energy: -258.907012 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -445.753828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.753828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.753828 (E_RNA) where: Base-Base interactions energy: -196.906 where: short stacking energy: -196.306 Base-Backbone interact. energy: -0.140 local terms energy: -248.707870 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -397.553393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553393 (E_RNA) where: Base-Base interactions energy: -160.616 where: short stacking energy: -157.512 Base-Backbone interact. energy: 0.286 local terms energy: -237.223758 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -420.168452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.168452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.168452 (E_RNA) where: Base-Base interactions energy: -214.724 where: short stacking energy: -144.556 Base-Backbone interact. energy: -1.144 local terms energy: -204.300729 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -367.221562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.221562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.221562 (E_RNA) where: Base-Base interactions energy: -142.145 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.076 local terms energy: -225.000701 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -345.638065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.638065 (E_RNA) where: Base-Base interactions energy: -145.935 where: short stacking energy: -121.500 Base-Backbone interact. energy: 0.010 local terms energy: -199.713436 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -368.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.002282 (E_RNA) where: Base-Base interactions energy: -156.872 where: short stacking energy: -101.730 Base-Backbone interact. energy: 2.243 local terms energy: -186.373583 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. 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: -338.697786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.697786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697786 (E_RNA) where: Base-Base interactions energy: -9.885 where: short stacking energy: -9.885 Base-Backbone interact. energy: -0.000 local terms energy: -328.813049 where: bonds (distance) C4'-P energy: -81.611 bonds (distance) P-C4' energy: -75.997 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -338.079650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.079650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.079650 (E_RNA) where: Base-Base interactions energy: -12.626 where: short stacking energy: -12.626 Base-Backbone interact. energy: -0.000 local terms energy: -325.453664 where: bonds (distance) C4'-P energy: -80.312 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -344.065627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.065627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.065627 (E_RNA) where: Base-Base interactions energy: -16.753 where: short stacking energy: -16.753 Base-Backbone interact. energy: -0.000 local terms energy: -327.312342 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -70.843 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -504.662641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662641 (E_RNA) where: Base-Base interactions energy: -241.474 where: short stacking energy: -211.222 Base-Backbone interact. energy: -0.808 local terms energy: -262.380619 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -464.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.055294 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -200.368 Base-Backbone interact. energy: -0.488 local terms energy: -253.413911 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -417.273401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.273401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.273401 (E_RNA) where: Base-Base interactions energy: -178.217 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.214 local terms energy: -238.843048 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -424.163888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.163888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.163888 (E_RNA) where: Base-Base interactions energy: -204.324 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.742 local terms energy: -219.098129 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -371.676654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.676654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676654 (E_RNA) where: Base-Base interactions energy: -165.412 where: short stacking energy: -146.365 Base-Backbone interact. energy: -1.432 local terms energy: -204.832356 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -478.204261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.204261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004261 (E_RNA) where: Base-Base interactions energy: -249.408 where: short stacking energy: -122.887 Base-Backbone interact. energy: 0.345 local terms energy: -167.941629 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -330.395578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.395578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.395578 (E_RNA) where: Base-Base interactions energy: -174.906 where: short stacking energy: -110.796 Base-Backbone interact. energy: 0.954 local terms energy: -156.443581 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -314.635832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.635832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.635832 (E_RNA) where: Base-Base interactions energy: -136.879 where: short stacking energy: -93.869 Base-Backbone interact. energy: 0.810 local terms energy: -178.566943 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -270.644445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.644445 (E_RNA) where: Base-Base interactions energy: -117.371 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.858 local terms energy: -152.415874 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -280.025944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.025944 (E_RNA) where: Base-Base interactions energy: -118.069 where: short stacking energy: -69.592 Base-Backbone interact. energy: -2.354 local terms energy: -159.602882 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -534.725639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.725639 (E_RNA) where: Base-Base interactions energy: -275.749 where: short stacking energy: -201.513 Base-Backbone interact. energy: -0.280 local terms energy: -258.696845 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -482.966846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.966846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966846 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -181.298 Base-Backbone interact. energy: 2.739 local terms energy: -246.193728 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -499.410780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.410780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.410780 (E_RNA) where: Base-Base interactions energy: -271.778 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.572 local terms energy: -227.060859 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -458.321335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.321335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.521335 (E_RNA) where: Base-Base interactions energy: -213.029 where: short stacking energy: -154.066 Base-Backbone interact. energy: 0.872 local terms energy: -217.364969 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -552.900523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.100523 (E_RNA) where: Base-Base interactions energy: -293.797 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.882 local terms energy: -193.420702 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -458.329473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.529473 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -108.274 Base-Backbone interact. energy: -1.345 local terms energy: -175.816847 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: -64.800 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -331.433799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433799 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.993 local terms energy: -211.808589 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -323.173860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.173860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.173860 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -122.641 Base-Backbone interact. energy: 0.209 local terms energy: -180.429621 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -324.742682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.742682 (E_RNA) where: Base-Base interactions energy: -158.954 where: short stacking energy: -82.171 Base-Backbone interact. energy: -1.341 local terms energy: -164.447688 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -286.352592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.352592 (E_RNA) where: Base-Base interactions energy: -144.604 where: short stacking energy: -100.177 Base-Backbone interact. energy: 4.206 local terms energy: -136.954215 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: 7.797 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -594.291465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291465 (E_RNA) where: Base-Base interactions energy: -322.907 where: short stacking energy: -230.388 Base-Backbone interact. energy: -0.303 local terms energy: -271.081674 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -571.951904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951904 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -193.401 Base-Backbone interact. energy: -1.747 local terms energy: -238.219602 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -499.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392660 (E_RNA) where: Base-Base interactions energy: -265.825 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.552 local terms energy: -224.016064 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -641.794404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.794404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594404 (E_RNA) where: Base-Base interactions energy: -345.169 where: short stacking energy: -156.004 Base-Backbone interact. energy: -2.081 local terms energy: -215.344504 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: -79.200 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -474.941676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.141676 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -156.014 Base-Backbone interact. energy: 1.606 local terms energy: -232.643848 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -60.101 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -28.800 (S_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: 5 Temperature: 1.150000 Total energy: -509.773479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.373479 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -128.502 Base-Backbone interact. energy: 2.617 local terms energy: -165.027951 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -349.561292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.561292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.561292 (E_RNA) where: Base-Base interactions energy: -183.807 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.789 local terms energy: -164.964885 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -318.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.786762 (E_RNA) where: Base-Base interactions energy: -147.579 where: short stacking energy: -102.857 Base-Backbone interact. energy: 0.658 local terms energy: -149.866074 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: -21.600 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -328.817305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.817305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.817305 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -88.253 Base-Backbone interact. energy: -1.236 local terms energy: -163.309250 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -325.770060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.770060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.370060 (E_RNA) where: Base-Base interactions energy: -156.136 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.575 local terms energy: -145.658913 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -606.196486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.196486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196486 (E_RNA) where: Base-Base interactions energy: -339.447 where: short stacking energy: -248.178 Base-Backbone interact. energy: -0.178 local terms energy: -266.572002 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -627.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.818525 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -216.588 Base-Backbone interact. energy: 3.323 local terms energy: -244.073352 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -704.644058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.644058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.444058 (E_RNA) where: Base-Base interactions energy: -391.696 where: short stacking energy: -184.613 Base-Backbone interact. energy: -0.671 local terms energy: -233.077122 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -79.200 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -489.644565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.644565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.644565 (E_RNA) where: Base-Base interactions energy: -251.308 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.043 local terms energy: -202.294139 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -628.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593465 (E_RNA) where: Base-Base interactions energy: -341.586 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.719 local terms energy: -196.288538 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -456.780322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.580322 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -137.772 Base-Backbone interact. energy: 0.506 local terms energy: -187.539115 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -402.112480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.112480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312480 (E_RNA) where: Base-Base interactions energy: -207.144 where: short stacking energy: -127.483 Base-Backbone interact. energy: -1.221 local terms energy: -164.947798 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -359.447266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.447266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.447266 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -116.219 Base-Backbone interact. energy: 1.222 local terms energy: -164.874419 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -368.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.153720 (E_RNA) where: Base-Base interactions energy: -178.757 where: short stacking energy: -101.951 Base-Backbone interact. energy: 0.263 local terms energy: -173.659564 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -297.085864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.085864 (E_RNA) where: Base-Base interactions energy: -150.095 where: short stacking energy: -71.929 Base-Backbone interact. energy: -2.628 local terms energy: -144.362477 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: 8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -628.852366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.852366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.852366 (E_RNA) where: Base-Base interactions energy: -367.647 where: short stacking energy: -245.294 Base-Backbone interact. energy: -1.377 local terms energy: -259.828577 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -788.125912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.125912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.525912 (E_RNA) where: Base-Base interactions energy: -461.705 where: short stacking energy: -214.556 Base-Backbone interact. energy: -1.746 local terms energy: -240.074489 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -616.188700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.388700 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -180.579 Base-Backbone interact. energy: -2.491 local terms energy: -228.326252 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: -1.800 (S_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: 7 Temperature: 1.050000 Total energy: -715.495067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.495067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295067 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -192.943 Base-Backbone interact. energy: -1.021 local terms energy: -227.363553 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: -88.200 (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: 7 Temperature: 1.100000 Total energy: -486.121247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.121247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521247 (E_RNA) where: Base-Base interactions energy: -237.367 where: short stacking energy: -127.518 Base-Backbone interact. energy: -2.486 local terms energy: -215.668096 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -483.872284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.872284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.072284 (E_RNA) where: Base-Base interactions energy: -249.188 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.095 local terms energy: -206.978931 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: -28.800 (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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -489.582494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.582494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.782494 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -143.211 Base-Backbone interact. energy: 3.086 local terms energy: -191.820673 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -484.017947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.017947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.017947 (E_RNA) where: Base-Base interactions energy: -258.252 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.482 local terms energy: -162.284293 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -353.184547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.184547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184547 (E_RNA) where: Base-Base interactions energy: -195.456 where: short stacking energy: -116.270 Base-Backbone interact. energy: 3.263 local terms energy: -151.991266 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -273.333629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.333629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.533629 (E_RNA) where: Base-Base interactions energy: -104.729 where: short stacking energy: -57.423 Base-Backbone interact. energy: 0.972 local terms energy: -158.776441 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: -10.800 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -834.860893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.860893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.860893 (E_RNA) where: Base-Base interactions energy: -497.260 where: short stacking energy: -203.420 Base-Backbone interact. energy: -0.726 local terms energy: -246.875362 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -612.293615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.293615 (E_RNA) where: Base-Base interactions energy: -359.528 where: short stacking energy: -211.314 Base-Backbone interact. energy: -1.120 local terms energy: -251.645712 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -748.451227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.451227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.651227 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -173.622 Base-Backbone interact. energy: 0.147 local terms energy: -224.396318 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -615.002094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.202094 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -185.415 Base-Backbone interact. energy: 2.982 local terms energy: -230.962469 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -547.870680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870680 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -185.530 Base-Backbone interact. energy: -0.988 local terms energy: -198.235602 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -453.626255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.626255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.626255 (E_RNA) where: Base-Base interactions energy: -212.971 where: short stacking energy: -117.676 Base-Backbone interact. energy: 0.002 local terms energy: -204.657403 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -582.502562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902562 (E_RNA) where: Base-Base interactions energy: -327.431 where: short stacking energy: -131.699 Base-Backbone interact. energy: -2.247 local terms energy: -186.225299 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -510.606772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006772 (E_RNA) where: Base-Base interactions energy: -282.825 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.038 local terms energy: -170.143744 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: -57.600 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -367.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.372771 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -115.027 Base-Backbone interact. energy: -1.516 local terms energy: -162.090761 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -290.314629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.314629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.714629 (E_RNA) where: Base-Base interactions energy: -124.876 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.148 local terms energy: -143.690539 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -834.987573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.987573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.387573 (E_RNA) where: Base-Base interactions energy: -491.985 where: short stacking energy: -201.983 Base-Backbone interact. energy: -0.938 local terms energy: -248.464980 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -824.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.807323 (E_RNA) where: Base-Base interactions energy: -459.221 where: short stacking energy: -203.325 Base-Backbone interact. energy: -1.442 local terms energy: -254.143937 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -585.053572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053572 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -204.745 Base-Backbone interact. energy: 0.936 local terms energy: -228.345916 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -629.805830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.805830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.805830 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -208.972 Base-Backbone interact. energy: -3.404 local terms energy: -240.559671 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -607.580094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380094 (E_RNA) where: Base-Base interactions energy: -357.225 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.705 local terms energy: -206.450052 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -714.447141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.447141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.447141 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -190.281 Base-Backbone interact. energy: -1.354 local terms energy: -208.638583 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -465.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.191413 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.878 local terms energy: -191.402654 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -550.612597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.212597 (E_RNA) where: Base-Base interactions energy: -305.662 where: short stacking energy: -130.240 Base-Backbone interact. energy: -1.885 local terms energy: -174.664856 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -376.054305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.054305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.254305 (E_RNA) where: Base-Base interactions energy: -167.495 where: short stacking energy: -86.722 Base-Backbone interact. energy: -1.609 local terms energy: -169.150241 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -359.399862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.399862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599862 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.711 local terms energy: -167.759470 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: -28.800 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -855.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.483155 (E_RNA) where: Base-Base interactions energy: -505.762 where: short stacking energy: -217.598 Base-Backbone interact. energy: 2.690 local terms energy: -257.410303 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -839.834060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.834060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.034060 (E_RNA) where: Base-Base interactions energy: -473.452 where: short stacking energy: -206.691 Base-Backbone interact. energy: -2.314 local terms energy: -245.268134 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -635.968898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.968898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.968898 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -192.440 Base-Backbone interact. energy: -1.744 local terms energy: -251.744404 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -615.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.405102 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -182.265 Base-Backbone interact. energy: -0.391 local terms energy: -216.691732 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -796.527723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.527723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.527723 (E_RNA) where: Base-Base interactions energy: -486.925 where: short stacking energy: -211.375 Base-Backbone interact. energy: 0.071 local terms energy: -219.674106 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -613.222116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.222116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622116 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -155.542 Base-Backbone interact. energy: -2.488 local terms energy: -193.962638 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: -66.600 (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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -643.333024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.333024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933024 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -171.771 Base-Backbone interact. energy: 3.995 local terms energy: -184.073394 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: -77.400 (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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -519.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.537482 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -118.442 Base-Backbone interact. energy: 1.517 local terms energy: -181.399488 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -411.865915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.265915 (E_RNA) where: Base-Base interactions energy: -210.200 where: short stacking energy: -111.661 Base-Backbone interact. energy: 0.939 local terms energy: -163.004930 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: -39.600 (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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -375.705715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.705715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.505715 (E_RNA) where: Base-Base interactions energy: -181.470 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.630 local terms energy: -168.406205 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: -25.200 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -866.152725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.152725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.952725 (E_RNA) where: Base-Base interactions energy: -518.606 where: short stacking energy: -223.098 Base-Backbone interact. energy: -1.923 local terms energy: -248.423649 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -869.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.975081 (E_RNA) where: Base-Base interactions energy: -514.508 where: short stacking energy: -236.184 Base-Backbone interact. energy: -1.405 local terms energy: -235.062001 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -626.875918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.875918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.875918 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -212.356 Base-Backbone interact. energy: -3.012 local terms energy: -238.822811 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -853.736547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.736547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.736547 (E_RNA) where: Base-Base interactions energy: -527.376 where: short stacking energy: -215.758 Base-Backbone interact. energy: -1.725 local terms energy: -234.635931 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -629.696709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.696709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.696709 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -185.909 Base-Backbone interact. energy: -1.146 local terms energy: -218.439986 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -721.786691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.786691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.586691 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -173.543 Base-Backbone interact. energy: -1.213 local terms energy: -216.921696 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -636.067658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.067658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067658 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.972 local terms energy: -205.527187 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -559.619847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.219847 (E_RNA) where: Base-Base interactions energy: -308.336 where: short stacking energy: -144.977 Base-Backbone interact. energy: 0.322 local terms energy: -174.206127 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: -77.400 (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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -476.244868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.244868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444868 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.251 local terms energy: -162.414674 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: 6.155 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -398.239034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.239034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039034 (E_RNA) where: Base-Base interactions energy: -205.994 where: short stacking energy: -101.002 Base-Backbone interact. energy: -2.764 local terms energy: -155.281309 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: -34.200 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -890.914079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.914079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.714079 (E_RNA) where: Base-Base interactions energy: -548.103 where: short stacking energy: -226.312 Base-Backbone interact. energy: -1.447 local terms energy: -244.164178 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -876.008880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.008880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.008880 (E_RNA) where: Base-Base interactions energy: -504.982 where: short stacking energy: -238.371 Base-Backbone interact. energy: -2.686 local terms energy: -251.341352 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -934.734011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.734011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.334011 (E_RNA) where: Base-Base interactions energy: -579.794 where: short stacking energy: -249.759 Base-Backbone interact. energy: -1.867 local terms energy: -257.672762 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -605.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080929 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -182.087 Base-Backbone interact. energy: -1.533 local terms energy: -234.745431 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -751.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.971819 (E_RNA) where: Base-Base interactions energy: -458.602 where: short stacking energy: -202.324 Base-Backbone interact. energy: 1.242 local terms energy: -214.611640 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -541.387886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387886 (E_RNA) where: Base-Base interactions energy: -327.213 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.856 local terms energy: -213.318761 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -625.265075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.265075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065075 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.676 local terms energy: -169.251577 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: -88.200 (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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -580.611774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.211774 (E_RNA) where: Base-Base interactions energy: -320.047 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.407 local terms energy: -191.757866 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -600.361181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.361181 (E_RNA) where: Base-Base interactions energy: -331.771 where: short stacking energy: -143.758 Base-Backbone interact. energy: -1.421 local terms energy: -159.169767 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -399.764953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364953 (E_RNA) where: Base-Base interactions energy: -169.017 where: short stacking energy: -73.986 Base-Backbone interact. energy: 2.646 local terms energy: -191.993310 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -878.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.851189 (E_RNA) where: Base-Base interactions energy: -523.181 where: short stacking energy: -191.279 Base-Backbone interact. energy: -0.302 local terms energy: -261.368125 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -969.547057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.547057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.747057 (E_RNA) where: Base-Base interactions energy: -597.831 where: short stacking energy: -258.910 Base-Backbone interact. energy: -1.365 local terms energy: -269.551315 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -858.407262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.407262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.607262 (E_RNA) where: Base-Base interactions energy: -497.051 where: short stacking energy: -208.378 Base-Backbone interact. energy: -2.101 local terms energy: -240.455099 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: -118.800 (S_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: 13 Temperature: 1.050000 Total energy: -799.995564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.995564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.795564 (E_RNA) where: Base-Base interactions energy: -481.964 where: short stacking energy: -205.826 Base-Backbone interact. energy: -0.419 local terms energy: -238.412347 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -79.200 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -579.429737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429737 (E_RNA) where: Base-Base interactions energy: -371.245 where: short stacking energy: -181.081 Base-Backbone interact. energy: 0.554 local terms energy: -208.738242 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -644.525055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.525055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925055 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.926 local terms energy: -219.143697 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -464.868621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.868621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.868621 (E_RNA) where: Base-Base interactions energy: -284.646 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.186 local terms energy: -180.036964 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -646.138087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.138087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738087 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -147.620 Base-Backbone interact. energy: 0.540 local terms energy: -203.636359 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: -104.400 (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: 13 Temperature: 1.300000 Total energy: -612.107875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907875 (E_RNA) where: Base-Base interactions energy: -336.164 where: short stacking energy: -158.275 Base-Backbone interact. energy: 1.525 local terms energy: -198.269014 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -367.683956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.883956 (E_RNA) where: Base-Base interactions energy: -196.076 where: short stacking energy: -94.297 Base-Backbone interact. energy: 4.725 local terms energy: -147.532742 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: -28.800 (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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -987.568237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.568237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.568237 (E_RNA) where: Base-Base interactions energy: -610.387 where: short stacking energy: -262.741 Base-Backbone interact. energy: -0.058 local terms energy: -278.123209 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -851.152280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.152280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.752280 (E_RNA) where: Base-Base interactions energy: -518.644 where: short stacking energy: -217.867 Base-Backbone interact. energy: 3.644 local terms energy: -240.752516 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: -95.400 (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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -903.859513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.059513 (E_RNA) where: Base-Base interactions energy: -528.644 where: short stacking energy: -224.003 Base-Backbone interact. energy: -0.826 local terms energy: -246.589174 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -825.261711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.261711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.061711 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -235.549 Base-Backbone interact. energy: -2.007 local terms energy: -239.587874 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: -79.200 (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: 14 Temperature: 1.100000 Total energy: -750.449800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.649800 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -174.378 Base-Backbone interact. energy: 1.296 local terms energy: -206.923822 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: -127.800 (S_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: -549.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860773 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.751 local terms energy: -191.798993 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -681.767179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.767179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567179 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.729 local terms energy: -190.152375 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -451.531446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.531446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.531446 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -117.794 Base-Backbone interact. energy: 0.197 local terms energy: -196.257953 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -624.758668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.758668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958668 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.956 local terms energy: -166.063551 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -373.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.521443 (E_RNA) where: Base-Base interactions energy: -188.485 where: short stacking energy: -96.682 Base-Backbone interact. energy: -0.635 local terms energy: -152.400939 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1007.495082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.495082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.495082 (E_RNA) where: Base-Base interactions energy: -624.381 where: short stacking energy: -256.815 Base-Backbone interact. energy: -1.706 local terms energy: -282.408022 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -74.265 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -903.063141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.063141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.863141 (E_RNA) where: Base-Base interactions energy: -522.486 where: short stacking energy: -205.983 Base-Backbone interact. energy: -0.589 local terms energy: -255.788714 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -835.870752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.870752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.470752 (E_RNA) where: Base-Base interactions energy: -488.551 where: short stacking energy: -213.313 Base-Backbone interact. energy: -1.831 local terms energy: -250.088734 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -834.651052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.651052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.051052 (E_RNA) where: Base-Base interactions energy: -518.920 where: short stacking energy: -213.287 Base-Backbone interact. energy: -2.132 local terms energy: -237.998963 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: -75.600 (S_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: -774.905325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.905325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.305325 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -169.609 Base-Backbone interact. energy: 0.161 local terms energy: -211.570081 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -765.314805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.314805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.314805 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -186.934 Base-Backbone interact. energy: -1.148 local terms energy: -202.386054 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -483.145887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.145887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145887 (E_RNA) where: Base-Base interactions energy: -273.956 where: short stacking energy: -146.946 Base-Backbone interact. energy: -1.105 local terms energy: -208.085376 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -706.951316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.951316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751316 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -164.370 Base-Backbone interact. energy: 0.213 local terms energy: -201.860662 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -442.761129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.761129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.761129 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -140.993 Base-Backbone interact. energy: 0.239 local terms energy: -195.909306 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -342.384535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.384535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.384535 (E_RNA) where: Base-Base interactions energy: -172.769 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.092 local terms energy: -142.524000 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1012.508118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.508118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.108118 (E_RNA) where: Base-Base interactions energy: -634.724 where: short stacking energy: -264.697 Base-Backbone interact. energy: -0.380 local terms energy: -282.003936 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -927.038337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.038337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.238337 (E_RNA) where: Base-Base interactions energy: -540.626 where: short stacking energy: -226.622 Base-Backbone interact. energy: -3.768 local terms energy: -254.845089 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -817.962523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.962523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.562523 (E_RNA) where: Base-Base interactions energy: -483.953 where: short stacking energy: -213.991 Base-Backbone interact. energy: 1.796 local terms energy: -231.405095 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -852.801838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.801838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.601838 (E_RNA) where: Base-Base interactions energy: -524.844 where: short stacking energy: -213.081 Base-Backbone interact. energy: -1.825 local terms energy: -246.932937 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -79.200 (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: 16 Temperature: 1.100000 Total energy: -831.663288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.663288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.663288 (E_RNA) where: Base-Base interactions energy: -465.550 where: short stacking energy: -180.521 Base-Backbone interact. energy: -1.559 local terms energy: -220.553751 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -761.058204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.058204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.458204 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.836 local terms energy: -214.017117 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: -120.600 (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: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -734.338802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.338802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.938802 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -163.683 Base-Backbone interact. energy: -1.368 local terms energy: -201.020812 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -426.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.594803 (E_RNA) where: Base-Base interactions energy: -242.177 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.819 local terms energy: -183.599025 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.353354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.353354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.353354 (E_RNA) where: Base-Base interactions energy: -259.608 where: short stacking energy: -134.809 Base-Backbone interact. energy: -1.768 local terms energy: -178.977360 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -335.456881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.456881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256881 (E_RNA) where: Base-Base interactions energy: -155.525 where: short stacking energy: -95.556 Base-Backbone interact. energy: 0.215 local terms energy: -154.946636 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: -25.200 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1004.197264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.197264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.397264 (E_RNA) where: Base-Base interactions energy: -619.015 where: short stacking energy: -259.809 Base-Backbone interact. energy: -1.150 local terms energy: -283.232961 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -919.567216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.567216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.567216 (E_RNA) where: Base-Base interactions energy: -538.726 where: short stacking energy: -230.285 Base-Backbone interact. energy: -4.015 local terms energy: -250.825557 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -799.163886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.163886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.963886 (E_RNA) where: Base-Base interactions energy: -467.466 where: short stacking energy: -207.043 Base-Backbone interact. energy: 1.005 local terms energy: -226.503396 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -106.200 (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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -844.737502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.737502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.737502 (E_RNA) where: Base-Base interactions energy: -484.036 where: short stacking energy: -191.162 Base-Backbone interact. energy: -0.976 local terms energy: -224.725527 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -819.221683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.221683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.021683 (E_RNA) where: Base-Base interactions energy: -505.571 where: short stacking energy: -209.887 Base-Backbone interact. energy: -0.961 local terms energy: -233.490151 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: -79.200 (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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -792.214324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.214324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.814324 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -195.890 Base-Backbone interact. energy: -0.776 local terms energy: -227.604064 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -795.033367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.033367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.633367 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -200.883 Base-Backbone interact. energy: 0.055 local terms energy: -221.534282 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -491.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.716230 (E_RNA) where: Base-Base interactions energy: -297.088 where: short stacking energy: -116.658 Base-Backbone interact. energy: -0.049 local terms energy: -194.578548 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -379.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096367 (E_RNA) where: Base-Base interactions energy: -207.305 where: short stacking energy: -102.391 Base-Backbone interact. energy: 0.214 local terms energy: -165.005307 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -347.392811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.392811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.192811 (E_RNA) where: Base-Base interactions energy: -159.406 where: short stacking energy: -101.048 Base-Backbone interact. energy: 0.647 local terms energy: -163.433471 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: -25.200 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1004.926789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.926789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.926789 (E_RNA) where: Base-Base interactions energy: -617.409 where: short stacking energy: -250.373 Base-Backbone interact. energy: -2.049 local terms energy: -286.468429 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -916.769519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.769519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.369519 (E_RNA) where: Base-Base interactions energy: -535.618 where: short stacking energy: -232.608 Base-Backbone interact. energy: -1.802 local terms energy: -256.949312 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -882.635627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.635627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.235627 (E_RNA) where: Base-Base interactions energy: -523.277 where: short stacking energy: -200.768 Base-Backbone interact. energy: -1.302 local terms energy: -208.656737 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -830.862270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.862270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.462270 (E_RNA) where: Base-Base interactions energy: -506.781 where: short stacking energy: -216.605 Base-Backbone interact. energy: 0.003 local terms energy: -219.684576 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -755.293965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.293965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.693965 (E_RNA) where: Base-Base interactions energy: -462.417 where: short stacking energy: -214.548 Base-Backbone interact. energy: 0.629 local terms energy: -217.906165 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -770.136399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.136399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.136399 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -205.488 Base-Backbone interact. energy: -0.451 local terms energy: -205.086729 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -794.314694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.314694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.914694 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -189.948 Base-Backbone interact. energy: 0.425 local terms energy: -226.946016 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -492.145785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.145785 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.323 local terms energy: -195.291783 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -377.976968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.976968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.976968 (E_RNA) where: Base-Base interactions energy: -183.149 where: short stacking energy: -64.595 Base-Backbone interact. energy: 2.976 local terms energy: -161.803682 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -366.784215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984215 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -112.425 Base-Backbone interact. energy: 0.001 local terms energy: -143.123063 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: -28.800 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1012.982806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.982806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.982806 (E_RNA) where: Base-Base interactions energy: -625.650 where: short stacking energy: -244.069 Base-Backbone interact. energy: -0.389 local terms energy: -287.944154 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -915.243946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.243946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.843946 (E_RNA) where: Base-Base interactions energy: -531.155 where: short stacking energy: -224.488 Base-Backbone interact. energy: 0.824 local terms energy: -235.513066 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -896.917534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.917534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.317534 (E_RNA) where: Base-Base interactions energy: -528.823 where: short stacking energy: -239.697 Base-Backbone interact. energy: 0.534 local terms energy: -248.028932 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -804.797115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.797115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.597115 (E_RNA) where: Base-Base interactions energy: -490.892 where: short stacking energy: -217.800 Base-Backbone interact. energy: -1.293 local terms energy: -233.411877 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -775.636917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.636917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.036917 (E_RNA) where: Base-Base interactions energy: -454.252 where: short stacking energy: -198.687 Base-Backbone interact. energy: -1.765 local terms energy: -217.019455 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -840.447997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.447997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.247997 (E_RNA) where: Base-Base interactions energy: -492.536 where: short stacking energy: -196.299 Base-Backbone interact. energy: -0.382 local terms energy: -214.330376 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -832.927369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.927369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.727369 (E_RNA) where: Base-Base interactions energy: -458.974 where: short stacking energy: -206.511 Base-Backbone interact. energy: -0.770 local terms energy: -230.983519 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -541.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.005484 (E_RNA) where: Base-Base interactions energy: -309.165 where: short stacking energy: -110.390 Base-Backbone interact. energy: -1.666 local terms energy: -153.174687 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: -77.400 (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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -412.534659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.534659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.534659 (E_RNA) where: Base-Base interactions energy: -221.832 where: short stacking energy: -126.264 Base-Backbone interact. energy: 0.035 local terms energy: -190.737477 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -392.425984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.625984 (E_RNA) where: Base-Base interactions energy: -182.007 where: short stacking energy: -101.596 Base-Backbone interact. energy: 0.229 local terms energy: -181.847946 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: -28.800 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1026.949538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.949538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.749538 (E_RNA) where: Base-Base interactions energy: -639.121 where: short stacking energy: -248.445 Base-Backbone interact. energy: 0.815 local terms energy: -291.443991 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -963.340681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.340681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.740681 (E_RNA) where: Base-Base interactions energy: -561.886 where: short stacking energy: -228.659 Base-Backbone interact. energy: -1.390 local terms energy: -252.465197 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -900.126176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.126176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.126176 (E_RNA) where: Base-Base interactions energy: -507.019 where: short stacking energy: -242.628 Base-Backbone interact. energy: -0.609 local terms energy: -275.498302 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: -117.000 (S_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: 20 Temperature: 1.050000 Total energy: -835.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.245967 (E_RNA) where: Base-Base interactions energy: -514.126 where: short stacking energy: -224.142 Base-Backbone interact. energy: 1.095 local terms energy: -243.215580 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -915.690896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.690896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.890896 (E_RNA) where: Base-Base interactions energy: -543.161 where: short stacking energy: -233.227 Base-Backbone interact. energy: 1.049 local terms energy: -245.778940 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: -127.800 (S_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: 20 Temperature: 1.150000 Total energy: -754.977803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.977803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.577803 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -169.487 Base-Backbone interact. energy: 0.324 local terms energy: -219.657485 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -848.377605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.377605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.977605 (E_RNA) where: Base-Base interactions energy: -464.726 where: short stacking energy: -206.198 Base-Backbone interact. energy: 0.637 local terms energy: -243.888588 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -556.233513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.033513 (E_RNA) where: Base-Base interactions energy: -306.020 where: short stacking energy: -133.987 Base-Backbone interact. energy: -1.426 local terms energy: -187.587483 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -423.249651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.049651 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -110.519 Base-Backbone interact. energy: 0.791 local terms energy: -161.664768 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -335.053980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.053980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.053980 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -78.396 Base-Backbone interact. energy: -1.513 local terms energy: -176.014758 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1024.388565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.388565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.388565 (E_RNA) where: Base-Base interactions energy: -632.494 where: short stacking energy: -275.332 Base-Backbone interact. energy: 0.444 local terms energy: -293.338756 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -75.652 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -921.002491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.002491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.002491 (E_RNA) where: Base-Base interactions energy: -534.410 where: short stacking energy: -250.683 Base-Backbone interact. energy: -0.796 local terms energy: -268.796421 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -961.639969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.639969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.839969 (E_RNA) where: Base-Base interactions energy: -555.049 where: short stacking energy: -240.920 Base-Backbone interact. energy: -1.731 local terms energy: -250.059964 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -929.419842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.219842 (E_RNA) where: Base-Base interactions energy: -536.330 where: short stacking energy: -228.801 Base-Backbone interact. energy: 2.064 local terms energy: -252.954665 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -820.915617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.915617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.315617 (E_RNA) where: Base-Base interactions energy: -492.761 where: short stacking energy: -216.234 Base-Backbone interact. energy: -0.287 local terms energy: -252.267730 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -880.661470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.661470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.661470 (E_RNA) where: Base-Base interactions energy: -502.828 where: short stacking energy: -216.349 Base-Backbone interact. energy: -0.904 local terms energy: -232.929158 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -735.707154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.707154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.907154 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.155 local terms energy: -231.389092 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -568.633843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.833843 (E_RNA) where: Base-Base interactions energy: -318.962 where: short stacking energy: -128.220 Base-Backbone interact. energy: -1.175 local terms energy: -174.696996 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -443.499004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.499004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.899004 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -107.567 Base-Backbone interact. energy: 0.133 local terms energy: -145.084237 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -356.272736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.272736 (E_RNA) where: Base-Base interactions energy: -217.684 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.625 local terms energy: -137.963345 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1016.953189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.953189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.153189 (E_RNA) where: Base-Base interactions energy: -630.479 where: short stacking energy: -261.770 Base-Backbone interact. energy: -0.228 local terms energy: -285.446341 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -919.748250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.748250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.748250 (E_RNA) where: Base-Base interactions energy: -532.649 where: short stacking energy: -241.886 Base-Backbone interact. energy: -2.496 local terms energy: -258.603557 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -965.999672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.999672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.199672 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -210.447 Base-Backbone interact. energy: -2.526 local terms energy: -242.913307 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -914.601219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.601219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.801219 (E_RNA) where: Base-Base interactions energy: -550.297 where: short stacking energy: -241.107 Base-Backbone interact. energy: -1.005 local terms energy: -244.499215 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -921.704210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.704210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.704210 (E_RNA) where: Base-Base interactions energy: -527.407 where: short stacking energy: -222.558 Base-Backbone interact. energy: 0.116 local terms energy: -250.412621 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -822.157312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.157312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.557312 (E_RNA) where: Base-Base interactions energy: -493.767 where: short stacking energy: -223.282 Base-Backbone interact. energy: -0.729 local terms energy: -252.061252 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -75.600 (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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -704.455392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.455392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255392 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -161.685 Base-Backbone interact. energy: 2.132 local terms energy: -204.633425 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -582.160986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.160986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360986 (E_RNA) where: Base-Base interactions energy: -325.629 where: short stacking energy: -120.920 Base-Backbone interact. energy: 5.275 local terms energy: -179.006401 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -487.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.577577 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -120.944 Base-Backbone interact. energy: -1.151 local terms energy: -168.118696 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -329.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705751 (E_RNA) where: Base-Base interactions energy: -146.267 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.924 local terms energy: -182.514690 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1026.385985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.385985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.385985 (E_RNA) where: Base-Base interactions energy: -632.165 where: short stacking energy: -269.615 Base-Backbone interact. energy: -0.416 local terms energy: -294.804780 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1002.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.162787 (E_RNA) where: Base-Base interactions energy: -586.744 where: short stacking energy: -224.926 Base-Backbone interact. energy: -0.552 local terms energy: -260.866152 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -918.778552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.778552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.778552 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -236.837 Base-Backbone interact. energy: -0.546 local terms energy: -255.616024 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -953.497788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.497788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.697788 (E_RNA) where: Base-Base interactions energy: -564.595 where: short stacking energy: -254.760 Base-Backbone interact. energy: 5.452 local terms energy: -248.555243 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -928.743933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.743933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.943933 (E_RNA) where: Base-Base interactions energy: -543.365 where: short stacking energy: -248.878 Base-Backbone interact. energy: -2.149 local terms energy: -255.430064 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -127.800 (S_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: 23 Temperature: 1.150000 Total energy: -700.503289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.503289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.503289 (E_RNA) where: Base-Base interactions energy: -370.156 where: short stacking energy: -166.314 Base-Backbone interact. energy: -1.845 local terms energy: -211.502248 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -757.303906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.303906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.703906 (E_RNA) where: Base-Base interactions energy: -449.751 where: short stacking energy: -193.847 Base-Backbone interact. energy: 0.130 local terms energy: -232.083115 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -634.939801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.939801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939801 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.799 local terms energy: -191.166191 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -477.787619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.187619 (E_RNA) where: Base-Base interactions energy: -246.594 where: short stacking energy: -128.873 Base-Backbone interact. energy: 3.228 local terms energy: -176.822006 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -350.404735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.404735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.404735 (E_RNA) where: Base-Base interactions energy: -178.495 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.530 local terms energy: -171.379548 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1051.988525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.988525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.588525 (E_RNA) where: Base-Base interactions energy: -633.837 where: short stacking energy: -256.932 Base-Backbone interact. energy: 1.321 local terms energy: -261.072330 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1000.459588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.459588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.259588 (E_RNA) where: Base-Base interactions energy: -622.002 where: short stacking energy: -249.030 Base-Backbone interact. energy: -0.833 local terms energy: -280.425147 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: -97.200 (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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -994.029418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.029418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.629418 (E_RNA) where: Base-Base interactions energy: -588.837 where: short stacking energy: -258.697 Base-Backbone interact. energy: -0.886 local terms energy: -254.905729 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -895.330294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.330294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.330294 (E_RNA) where: Base-Base interactions energy: -519.593 where: short stacking energy: -234.545 Base-Backbone interact. energy: -3.151 local terms energy: -246.586554 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -932.522580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.522580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.322580 (E_RNA) where: Base-Base interactions energy: -536.459 where: short stacking energy: -231.633 Base-Backbone interact. energy: 2.323 local terms energy: -265.186083 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -777.000898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.000898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.600898 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -192.997 Base-Backbone interact. energy: -2.558 local terms energy: -223.435354 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -681.516158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.516158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716158 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -166.094 Base-Backbone interact. energy: -1.483 local terms energy: -196.484555 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -665.825759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.825759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.425759 (E_RNA) where: Base-Base interactions energy: -383.382 where: short stacking energy: -164.230 Base-Backbone interact. energy: 1.956 local terms energy: -206.999128 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: -77.400 (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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -493.723887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.123887 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -129.628 Base-Backbone interact. energy: -1.781 local terms energy: -175.323212 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -318.810153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.810153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.810153 (E_RNA) where: Base-Base interactions energy: -167.882 where: short stacking energy: -86.349 Base-Backbone interact. energy: 2.820 local terms energy: -153.747748 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1044.291416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.291416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.291416 (E_RNA) where: Base-Base interactions energy: -607.852 where: short stacking energy: -248.839 Base-Backbone interact. energy: -0.929 local terms energy: -282.510943 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1057.151546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.751546 (E_RNA) where: Base-Base interactions energy: -623.542 where: short stacking energy: -274.678 Base-Backbone interact. energy: 0.213 local terms energy: -275.422182 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -967.022600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.022600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.822600 (E_RNA) where: Base-Base interactions energy: -603.207 where: short stacking energy: -248.702 Base-Backbone interact. energy: -2.870 local terms energy: -263.745049 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -97.200 (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: 25 Temperature: 1.050000 Total energy: -964.714511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.714511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.714511 (E_RNA) where: Base-Base interactions energy: -576.715 where: short stacking energy: -237.798 Base-Backbone interact. energy: -1.586 local terms energy: -251.413411 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -822.258360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.258360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.858360 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -181.466 Base-Backbone interact. energy: -2.310 local terms energy: -242.191218 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -846.751990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.751990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.551990 (E_RNA) where: Base-Base interactions energy: -478.468 where: short stacking energy: -220.512 Base-Backbone interact. energy: -1.660 local terms energy: -233.424083 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -671.712846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.712846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512846 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -164.438 Base-Backbone interact. energy: -1.245 local terms energy: -191.574263 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: -79.200 (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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -614.265270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.265270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.265270 (E_RNA) where: Base-Base interactions energy: -346.946 where: short stacking energy: -155.760 Base-Backbone interact. energy: -1.490 local terms energy: -193.829421 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -544.446473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.446473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046473 (E_RNA) where: Base-Base interactions energy: -307.548 where: short stacking energy: -131.709 Base-Backbone interact. energy: -1.529 local terms energy: -166.969571 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -306.519023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.519023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519023 (E_RNA) where: Base-Base interactions energy: -134.905 where: short stacking energy: -69.927 Base-Backbone interact. energy: 2.188 local terms energy: -173.802552 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1074.537014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.537014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.737014 (E_RNA) where: Base-Base interactions energy: -629.252 where: short stacking energy: -266.570 Base-Backbone interact. energy: -1.443 local terms energy: -289.042294 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -76.692 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1026.125786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.125786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.325786 (E_RNA) where: Base-Base interactions energy: -601.429 where: short stacking energy: -250.728 Base-Backbone interact. energy: -0.781 local terms energy: -269.115685 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -991.612338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.612338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.612338 (E_RNA) where: Base-Base interactions energy: -633.263 where: short stacking energy: -262.228 Base-Backbone interact. energy: 0.537 local terms energy: -259.887142 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -934.476721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.476721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.076721 (E_RNA) where: Base-Base interactions energy: -547.718 where: short stacking energy: -222.900 Base-Backbone interact. energy: -0.016 local terms energy: -255.342767 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -916.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.315745 (E_RNA) where: Base-Base interactions energy: -533.460 where: short stacking energy: -217.245 Base-Backbone interact. energy: 0.001 local terms energy: -235.856076 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -838.199804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.199804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.999804 (E_RNA) where: Base-Base interactions energy: -471.771 where: short stacking energy: -214.390 Base-Backbone interact. energy: -0.794 local terms energy: -232.434811 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -672.337309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.337309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737309 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.747 local terms energy: -220.033163 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -616.672451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.672451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672451 (E_RNA) where: Base-Base interactions energy: -351.320 where: short stacking energy: -163.112 Base-Backbone interact. energy: 1.074 local terms energy: -194.426957 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -499.145242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.545242 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -137.663 Base-Backbone interact. energy: -1.080 local terms energy: -172.785062 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -282.085110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.085110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.085110 (E_RNA) where: Base-Base interactions energy: -146.584 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.773 local terms energy: -134.727994 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: 12.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1081.954418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.954418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.554418 (E_RNA) where: Base-Base interactions energy: -634.821 where: short stacking energy: -260.194 Base-Backbone interact. energy: -0.246 local terms energy: -288.488306 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1033.328423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.328423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.728423 (E_RNA) where: Base-Base interactions energy: -598.099 where: short stacking energy: -249.306 Base-Backbone interact. energy: -0.648 local terms energy: -277.981594 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1005.792996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.792996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.992996 (E_RNA) where: Base-Base interactions energy: -635.350 where: short stacking energy: -240.459 Base-Backbone interact. energy: -1.025 local terms energy: -268.617264 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -936.996025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.996025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.996025 (E_RNA) where: Base-Base interactions energy: -547.934 where: short stacking energy: -209.789 Base-Backbone interact. energy: -1.674 local terms energy: -234.387540 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -917.915345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.915345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.715345 (E_RNA) where: Base-Base interactions energy: -530.061 where: short stacking energy: -218.809 Base-Backbone interact. energy: -1.142 local terms energy: -235.512727 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -842.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.111440 (E_RNA) where: Base-Base interactions energy: -491.093 where: short stacking energy: -215.716 Base-Backbone interact. energy: 4.516 local terms energy: -220.534683 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -664.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317073 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -159.135 Base-Backbone interact. energy: 0.342 local terms energy: -206.111599 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -632.561737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.561737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361737 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -151.868 Base-Backbone interact. energy: 0.354 local terms energy: -178.787420 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -465.356725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.356725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.556725 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.308 local terms energy: -201.212630 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -310.880667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.880667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.880667 (E_RNA) where: Base-Base interactions energy: -151.187 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.715 local terms energy: -158.978177 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1079.189412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.189412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.789412 (E_RNA) where: Base-Base interactions energy: -648.204 where: short stacking energy: -263.098 Base-Backbone interact. energy: -1.173 local terms energy: -271.411942 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1048.751306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.751306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.151306 (E_RNA) where: Base-Base interactions energy: -631.922 where: short stacking energy: -243.003 Base-Backbone interact. energy: -2.579 local terms energy: -257.650899 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -987.757062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.757062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.757062 (E_RNA) where: Base-Base interactions energy: -613.050 where: short stacking energy: -273.414 Base-Backbone interact. energy: -2.788 local terms energy: -272.918870 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -939.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.829861 (E_RNA) where: Base-Base interactions energy: -557.778 where: short stacking energy: -228.622 Base-Backbone interact. energy: -0.749 local terms energy: -228.302293 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -897.055755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.055755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.255755 (E_RNA) where: Base-Base interactions energy: -522.447 where: short stacking energy: -214.408 Base-Backbone interact. energy: -2.161 local terms energy: -235.648483 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -856.753479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.753479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.353479 (E_RNA) where: Base-Base interactions energy: -488.566 where: short stacking energy: -205.812 Base-Backbone interact. energy: -0.499 local terms energy: -236.288375 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -633.365048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965048 (E_RNA) where: Base-Base interactions energy: -345.499 where: short stacking energy: -133.680 Base-Backbone interact. energy: -1.026 local terms energy: -209.440019 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -680.602846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.602846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402846 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -150.532 Base-Backbone interact. energy: 1.043 local terms energy: -190.191082 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -468.034513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.034513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.434513 (E_RNA) where: Base-Base interactions energy: -241.634 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.719 local terms energy: -168.081877 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -282.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649864 (E_RNA) where: Base-Base interactions energy: -127.513 where: short stacking energy: -66.210 Base-Backbone interact. energy: -1.227 local terms energy: -153.910228 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: 9.272 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1090.377990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.377990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.777990 (E_RNA) where: Base-Base interactions energy: -652.297 where: short stacking energy: -281.033 Base-Backbone interact. energy: -0.433 local terms energy: -281.048117 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -76.489 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1046.047688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.047688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.647688 (E_RNA) where: Base-Base interactions energy: -599.823 where: short stacking energy: -255.831 Base-Backbone interact. energy: -0.517 local terms energy: -287.306917 where: bonds (distance) C4'-P energy: -54.439 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -989.378262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.378262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.378262 (E_RNA) where: Base-Base interactions energy: -612.922 where: short stacking energy: -253.860 Base-Backbone interact. energy: -0.678 local terms energy: -276.778309 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -935.981560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.981560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.381560 (E_RNA) where: Base-Base interactions energy: -532.052 where: short stacking energy: -218.545 Base-Backbone interact. energy: -1.803 local terms energy: -245.527208 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: -156.600 (S_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: 29 Temperature: 1.100000 Total energy: -918.947340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.947340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.147340 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -238.013 Base-Backbone interact. energy: -1.436 local terms energy: -241.120047 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -914.579239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.579239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.179239 (E_RNA) where: Base-Base interactions energy: -526.260 where: short stacking energy: -235.213 Base-Backbone interact. energy: 1.514 local terms energy: -240.433547 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -609.484451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084451 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -145.909 Base-Backbone interact. energy: 4.365 local terms energy: -208.399423 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: -77.400 (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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -653.782127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.782127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982127 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.347 local terms energy: -187.277776 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -489.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.578902 (E_RNA) where: Base-Base interactions energy: -243.257 where: short stacking energy: -117.920 Base-Backbone interact. energy: -2.267 local terms energy: -181.054436 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -235.358927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.358927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.358927 (E_RNA) where: Base-Base interactions energy: -78.548 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.798 local terms energy: -156.012644 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1091.570811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.570811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.170811 (E_RNA) where: Base-Base interactions energy: -652.798 where: short stacking energy: -288.149 Base-Backbone interact. energy: -0.819 local terms energy: -279.554286 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1036.128263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.128263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.728263 (E_RNA) where: Base-Base interactions energy: -604.152 where: short stacking energy: -253.303 Base-Backbone interact. energy: -1.585 local terms energy: -271.991469 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -961.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.772591 (E_RNA) where: Base-Base interactions energy: -595.082 where: short stacking energy: -266.310 Base-Backbone interact. energy: -0.320 local terms energy: -274.370446 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -925.097790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.097790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.497790 (E_RNA) where: Base-Base interactions energy: -523.199 where: short stacking energy: -199.346 Base-Backbone interact. energy: -2.855 local terms energy: -242.443437 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -955.917573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.917573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.917573 (E_RNA) where: Base-Base interactions energy: -569.135 where: short stacking energy: -244.077 Base-Backbone interact. energy: -1.057 local terms energy: -241.725913 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -907.028264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.028264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.828264 (E_RNA) where: Base-Base interactions energy: -532.452 where: short stacking energy: -236.608 Base-Backbone interact. energy: -2.132 local terms energy: -248.243675 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -667.250413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.250413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050413 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.121 local terms energy: -189.447833 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -611.452999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.452999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.252999 (E_RNA) where: Base-Base interactions energy: -352.381 where: short stacking energy: -171.486 Base-Backbone interact. energy: -1.117 local terms energy: -178.755206 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -438.597038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.597038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.997038 (E_RNA) where: Base-Base interactions energy: -202.770 where: short stacking energy: -97.601 Base-Backbone interact. energy: 0.918 local terms energy: -179.145103 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -258.461361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.461361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.461361 (E_RNA) where: Base-Base interactions energy: -106.286 where: short stacking energy: -74.750 Base-Backbone interact. energy: -1.390 local terms energy: -150.786187 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1113.310703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.310703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.910703 (E_RNA) where: Base-Base interactions energy: -670.955 where: short stacking energy: -283.386 Base-Backbone interact. energy: -1.140 local terms energy: -282.815089 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -73.509 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1043.618521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.618521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.018521 (E_RNA) where: Base-Base interactions energy: -624.714 where: short stacking energy: -253.547 Base-Backbone interact. energy: -0.207 local terms energy: -262.097530 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -975.447305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.447305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.447305 (E_RNA) where: Base-Base interactions energy: -612.026 where: short stacking energy: -266.037 Base-Backbone interact. energy: -0.547 local terms energy: -263.874204 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. 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: -993.894816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.894816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.494816 (E_RNA) where: Base-Base interactions energy: -604.671 where: short stacking energy: -267.297 Base-Backbone interact. energy: -0.217 local terms energy: -248.607318 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -913.635826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.635826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.635826 (E_RNA) where: Base-Base interactions energy: -512.314 where: short stacking energy: -232.508 Base-Backbone interact. energy: 0.135 local terms energy: -248.456262 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -886.429547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.429547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.829547 (E_RNA) where: Base-Base interactions energy: -530.192 where: short stacking energy: -240.745 Base-Backbone interact. energy: 0.049 local terms energy: -226.685952 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: -129.600 (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: 31 Temperature: 1.200000 Total energy: -722.452116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.452116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.652116 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -190.046 Base-Backbone interact. energy: -0.038 local terms energy: -219.183433 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -604.692118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092118 (E_RNA) where: Base-Base interactions energy: -342.624 where: short stacking energy: -148.245 Base-Backbone interact. energy: 4.359 local terms energy: -190.827363 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: -75.600 (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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -452.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.654107 (E_RNA) where: Base-Base interactions energy: -225.261 where: short stacking energy: -120.217 Base-Backbone interact. energy: 0.257 local terms energy: -171.649950 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -313.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.136043 (E_RNA) where: Base-Base interactions energy: -111.957 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.680 local terms energy: -173.499094 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1099.198702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.198702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.798702 (E_RNA) where: Base-Base interactions energy: -654.954 where: short stacking energy: -271.416 Base-Backbone interact. energy: -0.015 local terms energy: -285.830050 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1055.480478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.480478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.080478 (E_RNA) where: Base-Base interactions energy: -617.294 where: short stacking energy: -259.710 Base-Backbone interact. energy: -1.675 local terms energy: -278.111308 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -996.577407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.577407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.577407 (E_RNA) where: Base-Base interactions energy: -621.516 where: short stacking energy: -252.820 Base-Backbone interact. energy: -0.639 local terms energy: -275.422284 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1000.865323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.865323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.865323 (E_RNA) where: Base-Base interactions energy: -583.600 where: short stacking energy: -257.045 Base-Backbone interact. energy: -1.488 local terms energy: -280.777336 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -877.956029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.956029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.156029 (E_RNA) where: Base-Base interactions energy: -501.264 where: short stacking energy: -207.533 Base-Backbone interact. energy: -0.841 local terms energy: -239.051884 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: -136.800 (S_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: 32 Temperature: 1.150000 Total energy: -902.340363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.340363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.940363 (E_RNA) where: Base-Base interactions energy: -513.323 where: short stacking energy: -214.951 Base-Backbone interact. energy: -1.263 local terms energy: -238.354913 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -683.436449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.436449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436449 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -184.373 Base-Backbone interact. energy: 1.385 local terms energy: -198.597456 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: -81.000 (S_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: 32 Temperature: 1.250000 Total energy: -632.498019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.498019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.098019 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -163.256 Base-Backbone interact. energy: -2.496 local terms energy: -189.217411 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: -77.400 (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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -429.627442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.627442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.027442 (E_RNA) where: Base-Base interactions energy: -195.670 where: short stacking energy: -103.716 Base-Backbone interact. energy: 2.733 local terms energy: -179.090070 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -404.858279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.858279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058279 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.651 local terms energy: -176.296712 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: -28.800 (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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1119.606541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.606541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.206541 (E_RNA) where: Base-Base interactions energy: -676.113 where: short stacking energy: -271.661 Base-Backbone interact. energy: -0.876 local terms energy: -284.217709 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -72.369 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1056.699505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.699505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.099505 (E_RNA) where: Base-Base interactions energy: -621.705 where: short stacking energy: -253.336 Base-Backbone interact. energy: -0.961 local terms energy: -277.434349 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -968.916823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.916823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.916823 (E_RNA) where: Base-Base interactions energy: -589.364 where: short stacking energy: -253.562 Base-Backbone interact. energy: -1.420 local terms energy: -279.132978 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -983.942297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.942297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.542297 (E_RNA) where: Base-Base interactions energy: -601.074 where: short stacking energy: -265.263 Base-Backbone interact. energy: -0.020 local terms energy: -242.448662 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -883.404662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.604662 (E_RNA) where: Base-Base interactions energy: -495.461 where: short stacking energy: -231.526 Base-Backbone interact. energy: -1.913 local terms energy: -249.230715 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -930.630089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.630089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.430089 (E_RNA) where: Base-Base interactions energy: -531.030 where: short stacking energy: -218.040 Base-Backbone interact. energy: 0.723 local terms energy: -249.123062 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -667.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124390 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -169.869 Base-Backbone interact. energy: -1.337 local terms energy: -185.535799 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -471.939230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.139230 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -135.043 Base-Backbone interact. energy: 1.405 local terms energy: -175.337814 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -613.734460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534460 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.401 local terms energy: -187.497938 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -346.459664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.459664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.459664 (E_RNA) where: Base-Base interactions energy: -164.677 where: short stacking energy: -99.702 Base-Backbone interact. energy: -1.860 local terms energy: -143.921973 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1095.120871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.120871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.520871 (E_RNA) where: Base-Base interactions energy: -659.551 where: short stacking energy: -276.101 Base-Backbone interact. energy: -0.977 local terms energy: -277.992313 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1048.590374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.590374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.190374 (E_RNA) where: Base-Base interactions energy: -620.526 where: short stacking energy: -235.379 Base-Backbone interact. energy: 0.072 local terms energy: -269.735726 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -973.708602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.708602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.308602 (E_RNA) where: Base-Base interactions energy: -621.514 where: short stacking energy: -268.798 Base-Backbone interact. energy: -0.772 local terms energy: -256.021877 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -965.988161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.988161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.188161 (E_RNA) where: Base-Base interactions energy: -543.368 where: short stacking energy: -238.382 Base-Backbone interact. energy: -1.391 local terms energy: -275.429731 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -941.370491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.370491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.370491 (E_RNA) where: Base-Base interactions energy: -533.674 where: short stacking energy: -226.436 Base-Backbone interact. energy: -0.421 local terms energy: -254.275049 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -885.408564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.408564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.008564 (E_RNA) where: Base-Base interactions energy: -512.518 where: short stacking energy: -230.905 Base-Backbone interact. energy: -0.102 local terms energy: -241.389012 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -657.350186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550186 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.455 local terms energy: -203.465043 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -483.355088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.355088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.755088 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -141.598 Base-Backbone interact. energy: 2.494 local terms energy: -165.695061 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -631.210511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.210511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210511 (E_RNA) where: Base-Base interactions energy: -338.202 where: short stacking energy: -137.191 Base-Backbone interact. energy: -1.460 local terms energy: -183.548663 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -424.365890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.365890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565890 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -105.589 Base-Backbone interact. energy: 6.420 local terms energy: -148.701087 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: -64.800 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1101.878168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.878168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.478168 (E_RNA) where: Base-Base interactions energy: -681.552 where: short stacking energy: -289.818 Base-Backbone interact. energy: -0.860 local terms energy: -261.066541 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1000.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.201918 (E_RNA) where: Base-Base interactions energy: -608.361 where: short stacking energy: -259.129 Base-Backbone interact. energy: -0.932 local terms energy: -291.908727 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1053.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.896371 (E_RNA) where: Base-Base interactions energy: -640.916 where: short stacking energy: -246.797 Base-Backbone interact. energy: -0.451 local terms energy: -257.529241 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -65.308 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -985.334454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.334454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.734454 (E_RNA) where: Base-Base interactions energy: -574.150 where: short stacking energy: -229.100 Base-Backbone interact. energy: -1.552 local terms energy: -253.031559 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -945.575490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.575490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.975490 (E_RNA) where: Base-Base interactions energy: -552.839 where: short stacking energy: -244.809 Base-Backbone interact. energy: -0.730 local terms energy: -253.406726 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -69.552 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -838.795693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.795693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.795693 (E_RNA) where: Base-Base interactions energy: -482.331 where: short stacking energy: -213.055 Base-Backbone interact. energy: -0.132 local terms energy: -221.332705 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -665.328713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.328713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328713 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -165.630 Base-Backbone interact. energy: -1.213 local terms energy: -193.664096 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: -72.000 (S_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: 35 Temperature: 1.250000 Total energy: -736.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.033659 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.493 local terms energy: -198.136741 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -476.465224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.465224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.865224 (E_RNA) where: Base-Base interactions energy: -248.722 where: short stacking energy: -141.504 Base-Backbone interact. energy: -1.428 local terms energy: -168.716113 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -484.613224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.613224 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -100.421 Base-Backbone interact. energy: -1.584 local terms energy: -162.369244 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1078.944113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.144113 (E_RNA) where: Base-Base interactions energy: -652.823 where: short stacking energy: -273.670 Base-Backbone interact. energy: -0.647 local terms energy: -270.673338 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -990.605198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.605198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.405198 (E_RNA) where: Base-Base interactions energy: -620.679 where: short stacking energy: -252.964 Base-Backbone interact. energy: -1.478 local terms energy: -271.247897 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1058.852045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.852045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.252045 (E_RNA) where: Base-Base interactions energy: -634.534 where: short stacking energy: -268.294 Base-Backbone interact. energy: -1.947 local terms energy: -265.770578 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -997.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.154260 (E_RNA) where: Base-Base interactions energy: -588.347 where: short stacking energy: -246.990 Base-Backbone interact. energy: -1.072 local terms energy: -249.734961 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: -158.400 (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: 36 Temperature: 1.100000 Total energy: -956.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.967377 (E_RNA) where: Base-Base interactions energy: -560.520 where: short stacking energy: -245.877 Base-Backbone interact. energy: -1.127 local terms energy: -261.320160 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -880.682007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.682007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.082007 (E_RNA) where: Base-Base interactions energy: -499.939 where: short stacking energy: -205.636 Base-Backbone interact. energy: -0.645 local terms energy: -241.498634 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -826.856255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.856255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.856255 (E_RNA) where: Base-Base interactions energy: -460.143 where: short stacking energy: -190.915 Base-Backbone interact. energy: -1.313 local terms energy: -230.400195 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: -135.000 (S_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: 36 Temperature: 1.250000 Total energy: -701.463487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.463487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863487 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -167.852 Base-Backbone interact. energy: -2.019 local terms energy: -185.927257 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -559.034597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234597 (E_RNA) where: Base-Base interactions energy: -292.533 where: short stacking energy: -129.163 Base-Backbone interact. energy: -1.114 local terms energy: -173.586873 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -457.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.854494 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -122.522 Base-Backbone interact. energy: -1.823 local terms energy: -139.283139 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1084.989549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.989549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.389549 (E_RNA) where: Base-Base interactions energy: -653.655 where: short stacking energy: -272.998 Base-Backbone interact. energy: -1.605 local terms energy: -273.129640 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1038.956673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.956673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.556673 (E_RNA) where: Base-Base interactions energy: -598.165 where: short stacking energy: -236.853 Base-Backbone interact. energy: -0.909 local terms energy: -281.482299 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -67.397 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -976.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.843997 (E_RNA) where: Base-Base interactions energy: -599.246 where: short stacking energy: -251.824 Base-Backbone interact. energy: -0.512 local terms energy: -274.085978 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -80.462 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1016.343091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.343091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.743091 (E_RNA) where: Base-Base interactions energy: -593.688 where: short stacking energy: -259.580 Base-Backbone interact. energy: -1.274 local terms energy: -264.781646 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -982.301192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.301192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.301192 (E_RNA) where: Base-Base interactions energy: -578.784 where: short stacking energy: -246.917 Base-Backbone interact. energy: -0.830 local terms energy: -267.686288 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -866.308110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.308110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.508110 (E_RNA) where: Base-Base interactions energy: -495.503 where: short stacking energy: -209.776 Base-Backbone interact. energy: -0.998 local terms energy: -224.007198 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: -145.800 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -823.560267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.560267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.760267 (E_RNA) where: Base-Base interactions energy: -465.504 where: short stacking energy: -196.635 Base-Backbone interact. energy: -0.032 local terms energy: -221.223858 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -601.892666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092666 (E_RNA) where: Base-Base interactions energy: -309.077 where: short stacking energy: -136.998 Base-Backbone interact. energy: -1.052 local terms energy: -181.963689 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -657.591641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.591641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791641 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -159.483 Base-Backbone interact. energy: 0.334 local terms energy: -177.240832 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -451.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431983 (E_RNA) where: Base-Base interactions energy: -230.152 where: short stacking energy: -121.029 Base-Backbone interact. energy: 2.872 local terms energy: -166.152053 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1089.650611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.650611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.250611 (E_RNA) where: Base-Base interactions energy: -642.123 where: short stacking energy: -264.893 Base-Backbone interact. energy: -0.881 local terms energy: -288.247340 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1057.494110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.494110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.694110 (E_RNA) where: Base-Base interactions energy: -635.411 where: short stacking energy: -264.125 Base-Backbone interact. energy: -1.628 local terms energy: -265.655794 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1052.057438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.057438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.457438 (E_RNA) where: Base-Base interactions energy: -632.779 where: short stacking energy: -263.488 Base-Backbone interact. energy: -0.757 local terms energy: -261.920959 where: bonds (distance) C4'-P energy: -51.829 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -938.886878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.886878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.886878 (E_RNA) where: Base-Base interactions energy: -597.476 where: short stacking energy: -246.118 Base-Backbone interact. energy: -0.403 local terms energy: -242.007001 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -983.389571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.389571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.789571 (E_RNA) where: Base-Base interactions energy: -581.064 where: short stacking energy: -246.800 Base-Backbone interact. energy: 0.534 local terms energy: -264.259834 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -869.389020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.389020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.989020 (E_RNA) where: Base-Base interactions energy: -491.591 where: short stacking energy: -219.422 Base-Backbone interact. energy: -0.688 local terms energy: -236.709648 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -807.304235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.304235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.504235 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -167.451 Base-Backbone interact. energy: 0.724 local terms energy: -210.540736 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -643.978877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.978877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.378877 (E_RNA) where: Base-Base interactions energy: -351.946 where: short stacking energy: -147.595 Base-Backbone interact. energy: -1.521 local terms energy: -187.912053 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: -102.600 (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: 38 Temperature: 1.300000 Total energy: -681.756539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.756539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756539 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.908 local terms energy: -181.381117 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -455.755522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.755522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.755522 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -142.704 Base-Backbone interact. energy: 2.100 local terms energy: -149.153339 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1081.846929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.846929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.246929 (E_RNA) where: Base-Base interactions energy: -649.230 where: short stacking energy: -270.077 Base-Backbone interact. energy: -2.515 local terms energy: -273.501611 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1092.851618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.851618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.451618 (E_RNA) where: Base-Base interactions energy: -644.259 where: short stacking energy: -273.353 Base-Backbone interact. energy: -1.001 local terms energy: -289.191272 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -79.707 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1050.960983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.960983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.360983 (E_RNA) where: Base-Base interactions energy: -622.949 where: short stacking energy: -258.576 Base-Backbone interact. energy: 1.100 local terms energy: -272.511583 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1003.890172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.890172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.490172 (E_RNA) where: Base-Base interactions energy: -599.378 where: short stacking energy: -255.878 Base-Backbone interact. energy: -1.249 local terms energy: -262.862620 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: -140.400 (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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -914.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.129579 (E_RNA) where: Base-Base interactions energy: -565.969 where: short stacking energy: -240.508 Base-Backbone interact. energy: -1.129 local terms energy: -247.031474 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -100.800 (S_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: 39 Temperature: 1.150000 Total energy: -909.646922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.646922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.846922 (E_RNA) where: Base-Base interactions energy: -520.918 where: short stacking energy: -223.045 Base-Backbone interact. energy: 0.056 local terms energy: -242.984710 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: -145.800 (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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -841.445132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.445132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.645132 (E_RNA) where: Base-Base interactions energy: -475.198 where: short stacking energy: -189.274 Base-Backbone interact. energy: -1.746 local terms energy: -218.701150 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -678.514996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.514996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.914996 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -159.842 Base-Backbone interact. energy: -1.253 local terms energy: -195.629300 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: -84.600 (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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -620.555619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.555619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555619 (E_RNA) where: Base-Base interactions energy: -352.101 where: short stacking energy: -145.446 Base-Backbone interact. energy: -1.186 local terms energy: -159.268722 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -467.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.348419 (E_RNA) where: Base-Base interactions energy: -235.794 where: short stacking energy: -129.017 Base-Backbone interact. energy: 2.584 local terms energy: -178.138046 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: -55.800 (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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1117.147226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.147226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.747226 (E_RNA) where: Base-Base interactions energy: -673.476 where: short stacking energy: -289.886 Base-Backbone interact. energy: -1.093 local terms energy: -284.178557 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1056.891132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.891132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.091132 (E_RNA) where: Base-Base interactions energy: -618.897 where: short stacking energy: -266.262 Base-Backbone interact. energy: -0.853 local terms energy: -282.340978 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1034.467162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.467162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.867162 (E_RNA) where: Base-Base interactions energy: -595.676 where: short stacking energy: -251.127 Base-Backbone interact. energy: -1.804 local terms energy: -280.387277 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1010.297258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.297258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.897258 (E_RNA) where: Base-Base interactions energy: -594.520 where: short stacking energy: -258.207 Base-Backbone interact. energy: -0.067 local terms energy: -275.309757 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -934.087068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.087068 (E_RNA) where: Base-Base interactions energy: -546.433 where: short stacking energy: -225.778 Base-Backbone interact. energy: -1.184 local terms energy: -242.470715 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -881.689655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.689655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.889655 (E_RNA) where: Base-Base interactions energy: -532.736 where: short stacking energy: -231.225 Base-Backbone interact. energy: -1.077 local terms energy: -247.077495 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: -100.800 (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: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -869.537510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.537510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.737510 (E_RNA) where: Base-Base interactions energy: -500.525 where: short stacking energy: -199.799 Base-Backbone interact. energy: -0.474 local terms energy: -222.738776 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -693.159795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.159795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359795 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.641 local terms energy: -206.269669 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -601.654375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.654375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.654375 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -141.318 Base-Backbone interact. energy: 1.624 local terms energy: -163.037755 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -452.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.294564 (E_RNA) where: Base-Base interactions energy: -223.824 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.662 local terms energy: -171.808681 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: -55.800 (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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1125.156545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.156545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.756545 (E_RNA) where: Base-Base interactions energy: -673.949 where: short stacking energy: -278.924 Base-Backbone interact. energy: -1.348 local terms energy: -291.459671 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1054.535341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.535341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.935341 (E_RNA) where: Base-Base interactions energy: -622.323 where: short stacking energy: -271.413 Base-Backbone interact. energy: 1.122 local terms energy: -276.734406 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1012.753028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.753028 (E_RNA) where: Base-Base interactions energy: -592.302 where: short stacking energy: -241.554 Base-Backbone interact. energy: -0.682 local terms energy: -266.768824 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1014.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.359898 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -259.071 Base-Backbone interact. energy: -0.714 local terms energy: -260.518714 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -955.464320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.464320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.064320 (E_RNA) where: Base-Base interactions energy: -552.502 where: short stacking energy: -237.586 Base-Backbone interact. energy: -1.190 local terms energy: -252.372600 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -911.295603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.295603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.095603 (E_RNA) where: Base-Base interactions energy: -541.166 where: short stacking energy: -229.726 Base-Backbone interact. energy: 0.591 local terms energy: -273.521326 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -854.004467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.004467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.804467 (E_RNA) where: Base-Base interactions energy: -485.385 where: short stacking energy: -210.255 Base-Backbone interact. energy: 3.097 local terms energy: -229.517128 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -656.985324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.985324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185324 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.910 local terms energy: -194.276805 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -630.962638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.962638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.762638 (E_RNA) where: Base-Base interactions energy: -340.055 where: short stacking energy: -129.194 Base-Backbone interact. energy: -1.492 local terms energy: -165.214840 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -450.307549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.307549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.707549 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -119.854 Base-Backbone interact. energy: 1.595 local terms energy: -162.709984 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1132.458410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.458410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.058410 (E_RNA) where: Base-Base interactions energy: -676.081 where: short stacking energy: -278.979 Base-Backbone interact. energy: 0.321 local terms energy: -298.298635 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1075.592746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.592746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.992746 (E_RNA) where: Base-Base interactions energy: -644.105 where: short stacking energy: -272.367 Base-Backbone interact. energy: -1.844 local terms energy: -273.043985 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1038.234408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.234408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.634408 (E_RNA) where: Base-Base interactions energy: -632.094 where: short stacking energy: -273.700 Base-Backbone interact. energy: -0.540 local terms energy: -267.000699 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1026.919181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.919181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.919181 (E_RNA) where: Base-Base interactions energy: -599.821 where: short stacking energy: -263.612 Base-Backbone interact. energy: -0.590 local terms energy: -273.508666 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -932.240314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.240314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.240314 (E_RNA) where: Base-Base interactions energy: -570.183 where: short stacking energy: -242.067 Base-Backbone interact. energy: -1.081 local terms energy: -261.975405 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -888.061458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.061458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.061458 (E_RNA) where: Base-Base interactions energy: -505.662 where: short stacking energy: -191.222 Base-Backbone interact. energy: -1.125 local terms energy: -237.274710 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -842.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.707855 (E_RNA) where: Base-Base interactions energy: -466.818 where: short stacking energy: -187.399 Base-Backbone interact. energy: -0.039 local terms energy: -216.850637 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -679.959649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.959649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959649 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -162.638 Base-Backbone interact. energy: 3.861 local terms energy: -197.033261 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -724.044190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.044190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844190 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -164.760 Base-Backbone interact. energy: -2.006 local terms energy: -160.456099 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -451.838679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.238679 (E_RNA) where: Base-Base interactions energy: -230.179 where: short stacking energy: -110.515 Base-Backbone interact. energy: 1.405 local terms energy: -165.464607 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1121.149229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.149229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.749229 (E_RNA) where: Base-Base interactions energy: -662.608 where: short stacking energy: -291.064 Base-Backbone interact. energy: -0.119 local terms energy: -300.022713 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -78.431 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1065.482330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.482330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.082330 (E_RNA) where: Base-Base interactions energy: -653.013 where: short stacking energy: -269.370 Base-Backbone interact. energy: -0.793 local terms energy: -271.276449 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1067.031711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.031711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.231711 (E_RNA) where: Base-Base interactions energy: -621.348 where: short stacking energy: -271.725 Base-Backbone interact. energy: -0.733 local terms energy: -290.151263 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -81.164 Dist. restrs. and SS energy: -154.800 (S_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: 43 Temperature: 1.050000 Total energy: -964.207518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.207518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.607518 (E_RNA) where: Base-Base interactions energy: -592.440 where: short stacking energy: -257.153 Base-Backbone interact. energy: -0.541 local terms energy: -268.626548 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: -102.600 (S_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: 43 Temperature: 1.100000 Total energy: -958.510032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.510032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.910032 (E_RNA) where: Base-Base interactions energy: -547.579 where: short stacking energy: -235.384 Base-Backbone interact. energy: 0.136 local terms energy: -254.466392 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -894.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.948321 (E_RNA) where: Base-Base interactions energy: -530.124 where: short stacking energy: -212.589 Base-Backbone interact. energy: -1.406 local terms energy: -217.418524 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: -145.800 (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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -868.326468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.326468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.926468 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.985 local terms energy: -218.120154 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -734.297378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.297378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.097378 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.163 local terms energy: -201.307668 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -664.480080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880080 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.977 local terms energy: -185.607517 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: -102.600 (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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -466.119305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.119305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.319305 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -114.200 Base-Backbone interact. energy: 2.498 local terms energy: -175.883215 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1088.312023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.312023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.712023 (E_RNA) where: Base-Base interactions energy: -667.930 where: short stacking energy: -280.749 Base-Backbone interact. energy: 0.244 local terms energy: -282.026938 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -78.016 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1104.709677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.709677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.309677 (E_RNA) where: Base-Base interactions energy: -674.743 where: short stacking energy: -284.540 Base-Backbone interact. energy: -0.156 local terms energy: -271.411087 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1073.169374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.169374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.369374 (E_RNA) where: Base-Base interactions energy: -645.712 where: short stacking energy: -276.531 Base-Backbone interact. energy: 0.971 local terms energy: -273.627724 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -82.819 Dist. restrs. and SS energy: -154.800 (S_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: 44 Temperature: 1.050000 Total energy: -973.876850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.876850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.676850 (E_RNA) where: Base-Base interactions energy: -597.724 where: short stacking energy: -264.508 Base-Backbone interact. energy: -0.252 local terms energy: -278.700933 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: -97.200 (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: 44 Temperature: 1.100000 Total energy: -942.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.901953 (E_RNA) where: Base-Base interactions energy: -541.732 where: short stacking energy: -225.816 Base-Backbone interact. energy: -0.207 local terms energy: -250.963151 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -885.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.859482 (E_RNA) where: Base-Base interactions energy: -503.414 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.642 local terms energy: -233.803783 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: -147.600 (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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -894.834500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.834500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.434500 (E_RNA) where: Base-Base interactions energy: -513.361 where: short stacking energy: -206.186 Base-Backbone interact. energy: -1.314 local terms energy: -221.759969 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -758.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.840537 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -168.566 Base-Backbone interact. energy: 1.231 local terms energy: -205.273365 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -708.596165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.596165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.196165 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -154.895 Base-Backbone interact. energy: -1.125 local terms energy: -184.806703 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: -122.400 (S_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: 44 Temperature: 1.350000 Total energy: -445.066045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.066045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.466045 (E_RNA) where: Base-Base interactions energy: -211.517 where: short stacking energy: -115.886 Base-Backbone interact. energy: 0.291 local terms energy: -176.239344 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1104.400610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.400610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.400610 (E_RNA) where: Base-Base interactions energy: -665.819 where: short stacking energy: -287.051 Base-Backbone interact. energy: -0.612 local terms energy: -302.969103 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1085.100053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.100053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.100053 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -285.945 Base-Backbone interact. energy: 1.513 local terms energy: -293.472099 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1082.681389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.681389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.681389 (E_RNA) where: Base-Base interactions energy: -643.201 where: short stacking energy: -265.551 Base-Backbone interact. energy: -1.631 local terms energy: -284.849054 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: -153.000 (S_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: 45 Temperature: 1.050000 Total energy: -992.614767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.614767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.414767 (E_RNA) where: Base-Base interactions energy: -608.185 where: short stacking energy: -259.849 Base-Backbone interact. energy: -1.613 local terms energy: -285.616553 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: -97.200 (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: 45 Temperature: 1.100000 Total energy: -949.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.801977 (E_RNA) where: Base-Base interactions energy: -541.775 where: short stacking energy: -229.190 Base-Backbone interact. energy: -1.626 local terms energy: -254.401022 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -151.200 (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: 45 Temperature: 1.150000 Total energy: -913.817287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.817287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.417287 (E_RNA) where: Base-Base interactions energy: -515.589 where: short stacking energy: -202.477 Base-Backbone interact. energy: -0.606 local terms energy: -239.221828 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -886.156235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.156235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.756235 (E_RNA) where: Base-Base interactions energy: -502.128 where: short stacking energy: -196.335 Base-Backbone interact. energy: -1.015 local terms energy: -233.612917 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -149.400 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -743.501192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.501192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.901192 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -174.508 Base-Backbone interact. energy: -1.857 local terms energy: -201.397573 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -715.137079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.137079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537079 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.510 local terms energy: -195.307528 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -473.428057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.428057 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.273 local terms energy: -173.003126 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1110.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.468528 (E_RNA) where: Base-Base interactions energy: -681.854 where: short stacking energy: -296.759 Base-Backbone interact. energy: 0.715 local terms energy: -289.329407 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1099.804925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.804925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.404925 (E_RNA) where: Base-Base interactions energy: -658.974 where: short stacking energy: -295.848 Base-Backbone interact. energy: 3.810 local terms energy: -286.240824 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1065.158858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.158858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.558858 (E_RNA) where: Base-Base interactions energy: -633.642 where: short stacking energy: -275.009 Base-Backbone interact. energy: -0.261 local terms energy: -274.655808 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -979.359833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.359833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.359833 (E_RNA) where: Base-Base interactions energy: -595.079 where: short stacking energy: -254.242 Base-Backbone interact. energy: -1.007 local terms energy: -284.273727 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -958.513381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.513381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.513381 (E_RNA) where: Base-Base interactions energy: -548.471 where: short stacking energy: -226.620 Base-Backbone interact. energy: 0.031 local terms energy: -257.073344 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -932.064752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.064752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.464752 (E_RNA) where: Base-Base interactions energy: -534.510 where: short stacking energy: -220.900 Base-Backbone interact. energy: 1.786 local terms energy: -242.740328 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -886.060498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.060498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.460498 (E_RNA) where: Base-Base interactions energy: -510.517 where: short stacking energy: -209.376 Base-Backbone interact. energy: -2.038 local terms energy: -234.905845 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -740.609644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.609644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.009644 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -171.738 Base-Backbone interact. energy: 1.420 local terms energy: -215.400943 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -790.359956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.359956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.559956 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -182.686 Base-Backbone interact. energy: -0.550 local terms energy: -207.251994 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -534.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125997 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -134.609 Base-Backbone interact. energy: 1.973 local terms energy: -178.178881 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1106.511112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.111112 (E_RNA) where: Base-Base interactions energy: -676.316 where: short stacking energy: -288.832 Base-Backbone interact. energy: -0.310 local terms energy: -289.484763 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1049.100354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.100354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.500354 (E_RNA) where: Base-Base interactions energy: -620.654 where: short stacking energy: -275.963 Base-Backbone interact. energy: -1.210 local terms energy: -270.636629 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1076.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.809786 (E_RNA) where: Base-Base interactions energy: -631.552 where: short stacking energy: -255.583 Base-Backbone interact. energy: -0.830 local terms energy: -287.427965 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -77.793 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -982.295120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.295120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.895120 (E_RNA) where: Base-Base interactions energy: -604.357 where: short stacking energy: -280.319 Base-Backbone interact. energy: 0.054 local terms energy: -273.592087 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -981.712153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.712153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.512153 (E_RNA) where: Base-Base interactions energy: -571.363 where: short stacking energy: -244.160 Base-Backbone interact. energy: -1.505 local terms energy: -257.644257 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -62.455 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -939.968149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.968149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.368149 (E_RNA) where: Base-Base interactions energy: -533.262 where: short stacking energy: -227.622 Base-Backbone interact. energy: -0.903 local terms energy: -249.202584 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -873.132117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.132117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.932117 (E_RNA) where: Base-Base interactions energy: -503.112 where: short stacking energy: -210.068 Base-Backbone interact. energy: -2.355 local terms energy: -234.465892 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -848.348969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.348969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.748969 (E_RNA) where: Base-Base interactions energy: -480.362 where: short stacking energy: -207.991 Base-Backbone interact. energy: -0.532 local terms energy: -210.854808 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: -156.600 (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: 47 Temperature: 1.300000 Total energy: -724.005152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.005152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005152 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.550 local terms energy: -202.566179 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -434.966371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.966371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.766371 (E_RNA) where: Base-Base interactions energy: -207.577 where: short stacking energy: -103.347 Base-Backbone interact. energy: -1.905 local terms energy: -173.283951 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1109.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.673011 (E_RNA) where: Base-Base interactions energy: -682.277 where: short stacking energy: -300.966 Base-Backbone interact. energy: -1.539 local terms energy: -290.857283 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1036.196460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.196460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.796460 (E_RNA) where: Base-Base interactions energy: -610.645 where: short stacking energy: -251.665 Base-Backbone interact. energy: 3.098 local terms energy: -270.249333 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1078.781610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.781610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.381610 (E_RNA) where: Base-Base interactions energy: -646.143 where: short stacking energy: -270.704 Base-Backbone interact. energy: -2.558 local terms energy: -271.680168 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1009.934866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.934866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.934866 (E_RNA) where: Base-Base interactions energy: -620.797 where: short stacking energy: -264.753 Base-Backbone interact. energy: -1.982 local terms energy: -288.155631 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -972.608520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.608520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.008520 (E_RNA) where: Base-Base interactions energy: -568.150 where: short stacking energy: -234.972 Base-Backbone interact. energy: -1.306 local terms energy: -246.552636 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -939.779044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.779044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.779044 (E_RNA) where: Base-Base interactions energy: -520.067 where: short stacking energy: -214.909 Base-Backbone interact. energy: -1.340 local terms energy: -265.372698 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -888.802295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.802295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.202295 (E_RNA) where: Base-Base interactions energy: -502.341 where: short stacking energy: -194.098 Base-Backbone interact. energy: -2.030 local terms energy: -227.830958 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -788.741148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.741148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.341148 (E_RNA) where: Base-Base interactions energy: -454.568 where: short stacking energy: -183.148 Base-Backbone interact. energy: 1.654 local terms energy: -195.427282 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -720.187857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.187857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187857 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.539 local terms energy: -190.750651 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -447.973795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.973795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.173795 (E_RNA) where: Base-Base interactions energy: -213.139 where: short stacking energy: -111.442 Base-Backbone interact. energy: -1.320 local terms energy: -177.714256 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1107.367497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.367497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.767497 (E_RNA) where: Base-Base interactions energy: -662.199 where: short stacking energy: -281.203 Base-Backbone interact. energy: -2.507 local terms energy: -304.061442 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -70.046 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1099.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.274291 (E_RNA) where: Base-Base interactions energy: -654.059 where: short stacking energy: -278.990 Base-Backbone interact. energy: -0.972 local terms energy: -288.242900 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1030.887483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.887483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.087483 (E_RNA) where: Base-Base interactions energy: -610.489 where: short stacking energy: -253.243 Base-Backbone interact. energy: -1.508 local terms energy: -264.089526 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: -154.800 (S_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: 49 Temperature: 1.050000 Total energy: -997.002613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.002613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.202613 (E_RNA) where: Base-Base interactions energy: -645.500 where: short stacking energy: -271.500 Base-Backbone interact. energy: -0.742 local terms energy: -249.960666 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -80.688 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -970.637281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.637281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.837281 (E_RNA) where: Base-Base interactions energy: -567.130 where: short stacking energy: -232.214 Base-Backbone interact. energy: -0.872 local terms energy: -247.834945 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -920.443830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.443830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.043830 (E_RNA) where: Base-Base interactions energy: -504.478 where: short stacking energy: -213.603 Base-Backbone interact. energy: -1.379 local terms energy: -256.186814 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -939.855920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.855920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.855920 (E_RNA) where: Base-Base interactions energy: -550.335 where: short stacking energy: -217.173 Base-Backbone interact. energy: -1.242 local terms energy: -235.279474 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -840.708180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.708180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.108180 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -185.258 Base-Backbone interact. energy: -0.277 local terms energy: -228.522520 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: -147.600 (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: 49 Temperature: 1.300000 Total energy: -754.894999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.894999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.094999 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -187.320 Base-Backbone interact. energy: 0.258 local terms energy: -206.098046 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -495.049964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.049964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.049964 (E_RNA) where: Base-Base interactions energy: -277.596 where: short stacking energy: -138.492 Base-Backbone interact. energy: -1.180 local terms energy: -162.273859 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1112.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.732047 (E_RNA) where: Base-Base interactions energy: -679.739 where: short stacking energy: -292.028 Base-Backbone interact. energy: -1.952 local terms energy: -294.040382 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1101.337658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.737658 (E_RNA) where: Base-Base interactions energy: -660.555 where: short stacking energy: -272.911 Base-Backbone interact. energy: -2.011 local terms energy: -282.171456 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1053.976510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.976510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.176510 (E_RNA) where: Base-Base interactions energy: -626.731 where: short stacking energy: -262.581 Base-Backbone interact. energy: -0.175 local terms energy: -272.270496 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -65.889 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -991.145336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.145336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.145336 (E_RNA) where: Base-Base interactions energy: -608.337 where: short stacking energy: -244.966 Base-Backbone interact. energy: -0.857 local terms energy: -282.950805 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -970.891438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.891438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.291438 (E_RNA) where: Base-Base interactions energy: -570.337 where: short stacking energy: -226.959 Base-Backbone interact. energy: -1.831 local terms energy: -242.123059 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -953.421357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.421357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.021357 (E_RNA) where: Base-Base interactions energy: -534.008 where: short stacking energy: -234.022 Base-Backbone interact. energy: -0.617 local terms energy: -260.396304 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -917.451895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.451895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.651895 (E_RNA) where: Base-Base interactions energy: -532.405 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.539 local terms energy: -229.707355 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -852.181179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.181179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.181179 (E_RNA) where: Base-Base interactions energy: -467.767 where: short stacking energy: -202.565 Base-Backbone interact. energy: -0.093 local terms energy: -249.320575 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -738.376161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.376161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.376161 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -168.039 Base-Backbone interact. energy: 4.342 local terms energy: -197.992837 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -526.204284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.204284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.604284 (E_RNA) where: Base-Base interactions energy: -313.736 where: short stacking energy: -147.747 Base-Backbone interact. energy: -1.405 local terms energy: -153.463636 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1121.017711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.017711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.217711 (E_RNA) where: Base-Base interactions energy: -685.634 where: short stacking energy: -299.129 Base-Backbone interact. energy: -0.666 local terms energy: -297.917477 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -89.678 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1089.220959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.220959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.620959 (E_RNA) where: Base-Base interactions energy: -650.964 where: short stacking energy: -274.705 Base-Backbone interact. energy: -0.393 local terms energy: -281.264433 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1046.049288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.049288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.049288 (E_RNA) where: Base-Base interactions energy: -630.570 where: short stacking energy: -259.951 Base-Backbone interact. energy: -0.430 local terms energy: -262.049712 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -986.250020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.250020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.050020 (E_RNA) where: Base-Base interactions energy: -618.478 where: short stacking energy: -268.893 Base-Backbone interact. energy: -1.845 local terms energy: -268.726754 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -990.542495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.542495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.942495 (E_RNA) where: Base-Base interactions energy: -579.143 where: short stacking energy: -250.350 Base-Backbone interact. energy: -1.408 local terms energy: -253.392019 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -957.398088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.398088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.598088 (E_RNA) where: Base-Base interactions energy: -547.021 where: short stacking energy: -221.688 Base-Backbone interact. energy: 0.614 local terms energy: -256.190722 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -932.824213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.824213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.024213 (E_RNA) where: Base-Base interactions energy: -548.761 where: short stacking energy: -220.944 Base-Backbone interact. energy: -2.136 local terms energy: -227.127001 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -814.323317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.323317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.523317 (E_RNA) where: Base-Base interactions energy: -469.919 where: short stacking energy: -198.528 Base-Backbone interact. energy: -0.574 local terms energy: -198.030788 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -729.823660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.823660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023660 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -167.695 Base-Backbone interact. energy: -1.485 local terms energy: -196.015991 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -535.494765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.494765 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -135.869 Base-Backbone interact. energy: -1.757 local terms energy: -184.103423 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1136.655133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.655133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.455133 (E_RNA) where: Base-Base interactions energy: -698.080 where: short stacking energy: -311.251 Base-Backbone interact. energy: -1.047 local terms energy: -295.327832 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1093.258041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.258041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.658041 (E_RNA) where: Base-Base interactions energy: -650.867 where: short stacking energy: -275.295 Base-Backbone interact. energy: -1.192 local terms energy: -284.598713 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -66.994 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1059.168532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.168532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.768532 (E_RNA) where: Base-Base interactions energy: -624.616 where: short stacking energy: -267.101 Base-Backbone interact. energy: -0.530 local terms energy: -275.622177 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1004.186746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.186746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.186746 (E_RNA) where: Base-Base interactions energy: -632.692 where: short stacking energy: -268.567 Base-Backbone interact. energy: 1.103 local terms energy: -273.598044 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -999.346531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.346531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.546531 (E_RNA) where: Base-Base interactions energy: -600.930 where: short stacking energy: -241.899 Base-Backbone interact. energy: -1.328 local terms energy: -242.288649 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: -154.800 (S_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: 52 Temperature: 1.150000 Total energy: -959.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.239570 (E_RNA) where: Base-Base interactions energy: -564.155 where: short stacking energy: -220.749 Base-Backbone interact. energy: -0.609 local terms energy: -241.475801 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -878.918015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.918015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.518015 (E_RNA) where: Base-Base interactions energy: -511.189 where: short stacking energy: -220.567 Base-Backbone interact. energy: -0.678 local terms energy: -217.650735 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -877.567684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.567684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.567684 (E_RNA) where: Base-Base interactions energy: -514.116 where: short stacking energy: -201.441 Base-Backbone interact. energy: -2.323 local terms energy: -208.128593 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -730.618564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.618564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218564 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.359 local terms energy: -203.398176 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: -122.400 (S_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: 52 Temperature: 1.350000 Total energy: -523.224146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.224146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.024146 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -113.151 Base-Backbone interact. energy: 1.092 local terms energy: -182.144823 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1124.956043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.956043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.556043 (E_RNA) where: Base-Base interactions energy: -668.113 where: short stacking energy: -282.744 Base-Backbone interact. energy: -0.837 local terms energy: -315.606858 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -91.138 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1100.231167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.831167 (E_RNA) where: Base-Base interactions energy: -655.351 where: short stacking energy: -278.041 Base-Backbone interact. energy: -1.924 local terms energy: -284.556066 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1062.998523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.998523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.198523 (E_RNA) where: Base-Base interactions energy: -635.065 where: short stacking energy: -276.395 Base-Backbone interact. energy: -1.146 local terms energy: -271.987276 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -83.586 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1018.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.385331 (E_RNA) where: Base-Base interactions energy: -628.496 where: short stacking energy: -272.502 Base-Backbone interact. energy: -1.205 local terms energy: -287.683997 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -993.985471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.985471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.185471 (E_RNA) where: Base-Base interactions energy: -594.268 where: short stacking energy: -257.442 Base-Backbone interact. energy: -1.292 local terms energy: -243.625444 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: -154.800 (S_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: 53 Temperature: 1.150000 Total energy: -900.330381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.330381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.730381 (E_RNA) where: Base-Base interactions energy: -510.083 where: short stacking energy: -208.751 Base-Backbone interact. energy: -2.700 local terms energy: -239.947282 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: -147.600 (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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -934.686502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.686502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.886502 (E_RNA) where: Base-Base interactions energy: -534.808 where: short stacking energy: -216.093 Base-Backbone interact. energy: -1.467 local terms energy: -243.611091 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -759.715589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.715589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.115589 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -191.018 Base-Backbone interact. energy: -1.998 local terms energy: -209.811711 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: -120.600 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -819.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.838316 (E_RNA) where: Base-Base interactions energy: -454.668 where: short stacking energy: -169.297 Base-Backbone interact. energy: -1.744 local terms energy: -204.426569 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: -158.400 (S_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: 53 Temperature: 1.350000 Total energy: -540.628968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028968 (E_RNA) where: Base-Base interactions energy: -272.734 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.206 local terms energy: -192.088665 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1125.984129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.984129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.184129 (E_RNA) where: Base-Base interactions energy: -687.197 where: short stacking energy: -296.410 Base-Backbone interact. energy: -1.636 local terms energy: -300.351218 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -89.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1075.293924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.293924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.893924 (E_RNA) where: Base-Base interactions energy: -636.750 where: short stacking energy: -279.700 Base-Backbone interact. energy: -0.342 local terms energy: -279.801884 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1070.389311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.389311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.989311 (E_RNA) where: Base-Base interactions energy: -629.528 where: short stacking energy: -272.538 Base-Backbone interact. energy: -1.144 local terms energy: -281.316736 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1048.090498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.090498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.490498 (E_RNA) where: Base-Base interactions energy: -649.554 where: short stacking energy: -277.880 Base-Backbone interact. energy: -1.521 local terms energy: -294.415006 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: -102.600 (S_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: -993.371059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.371059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.571059 (E_RNA) where: Base-Base interactions energy: -572.177 where: short stacking energy: -250.291 Base-Backbone interact. energy: -1.924 local terms energy: -264.471007 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: -154.800 (S_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: 54 Temperature: 1.150000 Total energy: -942.522108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.522108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.122108 (E_RNA) where: Base-Base interactions energy: -552.688 where: short stacking energy: -220.250 Base-Backbone interact. energy: 0.193 local terms energy: -240.627582 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -931.833017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.833017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.033017 (E_RNA) where: Base-Base interactions energy: -534.308 where: short stacking energy: -224.168 Base-Backbone interact. energy: 3.349 local terms energy: -246.074414 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -739.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787632 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -177.543 Base-Backbone interact. energy: -3.356 local terms energy: -194.588992 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -853.281192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.281192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.281192 (E_RNA) where: Base-Base interactions energy: -490.346 where: short stacking energy: -203.789 Base-Backbone interact. energy: -1.224 local terms energy: -208.711142 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -536.184292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.784292 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.693 local terms energy: -165.676632 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1130.659734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.059734 (E_RNA) where: Base-Base interactions energy: -692.463 where: short stacking energy: -290.307 Base-Backbone interact. energy: -2.812 local terms energy: -296.784328 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -91.704 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1078.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.156556 (E_RNA) where: Base-Base interactions energy: -642.881 where: short stacking energy: -280.165 Base-Backbone interact. energy: -0.605 local terms energy: -280.669901 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1061.880178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.880178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.480178 (E_RNA) where: Base-Base interactions energy: -624.184 where: short stacking energy: -248.448 Base-Backbone interact. energy: -1.087 local terms energy: -278.209031 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1019.059047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.059047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.059047 (E_RNA) where: Base-Base interactions energy: -646.028 where: short stacking energy: -275.057 Base-Backbone interact. energy: 0.349 local terms energy: -274.379667 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -83.644 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1042.803360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.803360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.403360 (E_RNA) where: Base-Base interactions energy: -610.239 where: short stacking energy: -264.982 Base-Backbone interact. energy: -0.436 local terms energy: -273.728123 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: -158.400 (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: 55 Temperature: 1.150000 Total energy: -937.262961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.262961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.662961 (E_RNA) where: Base-Base interactions energy: -528.415 where: short stacking energy: -217.100 Base-Backbone interact. energy: -0.799 local terms energy: -251.449018 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -923.212332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.212332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.812332 (E_RNA) where: Base-Base interactions energy: -522.208 where: short stacking energy: -234.873 Base-Backbone interact. energy: -0.399 local terms energy: -251.205781 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -888.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.475705 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -216.344 Base-Backbone interact. energy: 3.732 local terms energy: -211.345101 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -156.600 (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: 55 Temperature: 1.300000 Total energy: -746.711740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.711740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.911740 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -171.654 Base-Backbone interact. energy: 0.039 local terms energy: -201.599083 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -536.427871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.227871 (E_RNA) where: Base-Base interactions energy: -279.354 where: short stacking energy: -135.825 Base-Backbone interact. energy: -2.633 local terms energy: -175.240976 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1135.102346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.102346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.502346 (E_RNA) where: Base-Base interactions energy: -696.710 where: short stacking energy: -302.752 Base-Backbone interact. energy: -1.679 local terms energy: -298.113684 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1072.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.688732 (E_RNA) where: Base-Base interactions energy: -642.669 where: short stacking energy: -273.959 Base-Backbone interact. energy: -0.816 local terms energy: -272.203346 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -77.782 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1077.195710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.195710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.395710 (E_RNA) where: Base-Base interactions energy: -638.822 where: short stacking energy: -275.643 Base-Backbone interact. energy: -0.161 local terms energy: -283.412415 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -72.475 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1005.491887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.491887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.691887 (E_RNA) where: Base-Base interactions energy: -615.949 where: short stacking energy: -256.776 Base-Backbone interact. energy: -0.321 local terms energy: -288.421563 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -78.017 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1034.747697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.747697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.147697 (E_RNA) where: Base-Base interactions energy: -603.529 where: short stacking energy: -266.250 Base-Backbone interact. energy: -0.307 local terms energy: -274.311354 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -933.857923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.857923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.057923 (E_RNA) where: Base-Base interactions energy: -543.967 where: short stacking energy: -234.666 Base-Backbone interact. energy: 3.680 local terms energy: -238.770684 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -912.204571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.204571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.204571 (E_RNA) where: Base-Base interactions energy: -538.854 where: short stacking energy: -214.457 Base-Backbone interact. energy: 1.631 local terms energy: -221.981539 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -870.099717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.099717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.699717 (E_RNA) where: Base-Base interactions energy: -515.031 where: short stacking energy: -209.941 Base-Backbone interact. energy: -0.134 local terms energy: -223.534491 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -745.601135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.601135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001135 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.752 local terms energy: -194.619529 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -542.077567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.877567 (E_RNA) where: Base-Base interactions energy: -278.858 where: short stacking energy: -130.772 Base-Backbone interact. energy: 1.152 local terms energy: -185.171695 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1130.212635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.212635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.612635 (E_RNA) where: Base-Base interactions energy: -692.216 where: short stacking energy: -288.991 Base-Backbone interact. energy: -1.348 local terms energy: -298.048158 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1104.278185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.278185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.478185 (E_RNA) where: Base-Base interactions energy: -659.796 where: short stacking energy: -284.702 Base-Backbone interact. energy: -0.795 local terms energy: -288.886899 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1054.434890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.434890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.634890 (E_RNA) where: Base-Base interactions energy: -621.281 where: short stacking energy: -257.604 Base-Backbone interact. energy: -2.446 local terms energy: -275.908019 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -79.807 Dist. restrs. and SS energy: -154.800 (S_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: 57 Temperature: 1.050000 Total energy: -1053.004604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.004604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.204604 (E_RNA) where: Base-Base interactions energy: -638.482 where: short stacking energy: -263.831 Base-Backbone interact. energy: -1.353 local terms energy: -258.369588 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1000.586756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.586756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.786756 (E_RNA) where: Base-Base interactions energy: -624.651 where: short stacking energy: -269.002 Base-Backbone interact. energy: -0.075 local terms energy: -275.060890 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -949.234112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.234112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.234112 (E_RNA) where: Base-Base interactions energy: -547.405 where: short stacking energy: -231.264 Base-Backbone interact. energy: -1.171 local terms energy: -247.658444 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -924.000412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.000412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.400412 (E_RNA) where: Base-Base interactions energy: -520.443 where: short stacking energy: -219.890 Base-Backbone interact. energy: -1.112 local terms energy: -245.846054 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -839.441504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.441504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.641504 (E_RNA) where: Base-Base interactions energy: -500.325 where: short stacking energy: -197.586 Base-Backbone interact. energy: -0.265 local terms energy: -202.051103 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -739.447198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.447198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447198 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.598 local terms energy: -209.971915 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -535.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.033498 (E_RNA) where: Base-Base interactions energy: -274.155 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.096 local terms energy: -174.782816 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1143.255819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.255819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.055819 (E_RNA) where: Base-Base interactions energy: -711.040 where: short stacking energy: -296.496 Base-Backbone interact. energy: -0.134 local terms energy: -289.882322 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1107.357865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.357865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.757865 (E_RNA) where: Base-Base interactions energy: -668.781 where: short stacking energy: -294.965 Base-Backbone interact. energy: 0.441 local terms energy: -282.417960 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1068.687267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.687267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.087267 (E_RNA) where: Base-Base interactions energy: -645.712 where: short stacking energy: -283.280 Base-Backbone interact. energy: -0.986 local terms energy: -265.389279 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1042.165590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.165590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.365590 (E_RNA) where: Base-Base interactions energy: -604.429 where: short stacking energy: -274.072 Base-Backbone interact. energy: -0.812 local terms energy: -282.125422 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -962.263716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.263716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.663716 (E_RNA) where: Base-Base interactions energy: -564.352 where: short stacking energy: -236.940 Base-Backbone interact. energy: -0.722 local terms energy: -240.589881 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -953.341869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.341869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.141869 (E_RNA) where: Base-Base interactions energy: -591.867 where: short stacking energy: -239.984 Base-Backbone interact. energy: -0.511 local terms energy: -263.764221 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -895.441923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.441923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.241923 (E_RNA) where: Base-Base interactions energy: -537.676 where: short stacking energy: -202.539 Base-Backbone interact. energy: -0.982 local terms energy: -214.583822 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -859.798878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.798878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.198878 (E_RNA) where: Base-Base interactions energy: -480.132 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.839 local terms energy: -222.227506 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: -156.600 (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: 58 Temperature: 1.300000 Total energy: -735.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559274 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -163.481 Base-Backbone interact. energy: 2.380 local terms energy: -201.009172 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -562.213036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.013036 (E_RNA) where: Base-Base interactions energy: -289.427 where: short stacking energy: -137.496 Base-Backbone interact. energy: 1.207 local terms energy: -176.793466 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1144.326686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.326686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.926686 (E_RNA) where: Base-Base interactions energy: -690.823 where: short stacking energy: -301.141 Base-Backbone interact. energy: -0.170 local terms energy: -312.933682 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1127.229701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.229701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.429701 (E_RNA) where: Base-Base interactions energy: -677.032 where: short stacking energy: -294.688 Base-Backbone interact. energy: -0.549 local terms energy: -294.849202 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1066.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.460217 (E_RNA) where: Base-Base interactions energy: -632.075 where: short stacking energy: -263.610 Base-Backbone interact. energy: -1.710 local terms energy: -274.674691 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1043.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.976836 (E_RNA) where: Base-Base interactions energy: -612.257 where: short stacking energy: -266.490 Base-Backbone interact. energy: -0.369 local terms energy: -272.351364 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -77.587 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -964.210756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.210756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.410756 (E_RNA) where: Base-Base interactions energy: -563.443 where: short stacking energy: -221.043 Base-Backbone interact. energy: -0.731 local terms energy: -245.236626 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: -154.800 (S_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: -959.395505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.395505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.795505 (E_RNA) where: Base-Base interactions energy: -609.085 where: short stacking energy: -263.498 Base-Backbone interact. energy: -0.645 local terms energy: -256.065435 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: -93.600 (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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -904.343896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.343896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.543896 (E_RNA) where: Base-Base interactions energy: -520.985 where: short stacking energy: -224.529 Base-Backbone interact. energy: -0.760 local terms energy: -236.797977 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -866.116198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.116198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316198 (E_RNA) where: Base-Base interactions energy: -504.781 where: short stacking energy: -203.136 Base-Backbone interact. energy: -0.149 local terms energy: -206.385879 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -752.595055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.595055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.795055 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -186.524 Base-Backbone interact. energy: 1.400 local terms energy: -200.793815 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -605.841582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.041582 (E_RNA) where: Base-Base interactions energy: -317.314 where: short stacking energy: -122.407 Base-Backbone interact. energy: 0.794 local terms energy: -170.521641 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1125.637646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.637646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.037646 (E_RNA) where: Base-Base interactions energy: -697.239 where: short stacking energy: -292.048 Base-Backbone interact. energy: -0.592 local terms energy: -289.206423 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -87.134 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1104.615136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.615136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.215136 (E_RNA) where: Base-Base interactions energy: -657.094 where: short stacking energy: -281.060 Base-Backbone interact. energy: -0.134 local terms energy: -288.986924 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1047.255593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.255593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.855593 (E_RNA) where: Base-Base interactions energy: -621.838 where: short stacking energy: -266.371 Base-Backbone interact. energy: -1.776 local terms energy: -265.241612 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1025.136099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.136099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.536099 (E_RNA) where: Base-Base interactions energy: -609.368 where: short stacking energy: -278.153 Base-Backbone interact. energy: -1.691 local terms energy: -257.477515 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: -156.600 (S_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: -986.231352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.231352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.031352 (E_RNA) where: Base-Base interactions energy: -613.950 where: short stacking energy: -271.638 Base-Backbone interact. energy: -0.212 local terms energy: -274.868653 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -953.722676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.722676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.322676 (E_RNA) where: Base-Base interactions energy: -518.532 where: short stacking energy: -212.751 Base-Backbone interact. energy: -3.340 local terms energy: -273.450954 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -922.965432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.965432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.365432 (E_RNA) where: Base-Base interactions energy: -549.219 where: short stacking energy: -217.116 Base-Backbone interact. energy: 0.958 local terms energy: -218.104642 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -875.296422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.296422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.896422 (E_RNA) where: Base-Base interactions energy: -512.194 where: short stacking energy: -206.672 Base-Backbone interact. energy: 0.789 local terms energy: -223.491229 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -789.919632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.919632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.119632 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -174.776 Base-Backbone interact. energy: -1.573 local terms energy: -208.638209 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -612.164443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.164443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764443 (E_RNA) where: Base-Base interactions energy: -326.951 where: short stacking energy: -141.701 Base-Backbone interact. energy: 2.564 local terms energy: -183.377641 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1135.338050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.338050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.938050 (E_RNA) where: Base-Base interactions energy: -694.285 where: short stacking energy: -310.453 Base-Backbone interact. energy: -0.409 local terms energy: -300.243548 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1114.508585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.508585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.108585 (E_RNA) where: Base-Base interactions energy: -674.135 where: short stacking energy: -291.737 Base-Backbone interact. energy: -1.110 local terms energy: -280.864266 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -83.771 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1047.027905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.027905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.427905 (E_RNA) where: Base-Base interactions energy: -615.709 where: short stacking energy: -260.556 Base-Backbone interact. energy: -4.031 local terms energy: -270.688217 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1069.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.439448 (E_RNA) where: Base-Base interactions energy: -640.680 where: short stacking energy: -277.045 Base-Backbone interact. energy: -0.264 local terms energy: -271.495685 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: -156.600 (S_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: -985.970972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.970972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.570972 (E_RNA) where: Base-Base interactions energy: -612.954 where: short stacking energy: -268.119 Base-Backbone interact. energy: -0.462 local terms energy: -277.155229 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -74.472 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -940.172625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.172625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.572625 (E_RNA) where: Base-Base interactions energy: -551.228 where: short stacking energy: -216.534 Base-Backbone interact. energy: 0.346 local terms energy: -232.690823 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -916.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.965925 (E_RNA) where: Base-Base interactions energy: -519.560 where: short stacking energy: -217.193 Base-Backbone interact. energy: -1.045 local terms energy: -239.361105 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -860.067535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.067535 (E_RNA) where: Base-Base interactions energy: -472.982 where: short stacking energy: -203.567 Base-Backbone interact. energy: -0.014 local terms energy: -252.071604 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -773.156271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.156271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.356271 (E_RNA) where: Base-Base interactions energy: -451.509 where: short stacking energy: -191.952 Base-Backbone interact. energy: -1.406 local terms energy: -192.441600 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -670.102360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.102360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.102360 (E_RNA) where: Base-Base interactions energy: -366.120 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.784 local terms energy: -177.198160 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1150.215548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.215548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.815548 (E_RNA) where: Base-Base interactions energy: -702.538 where: short stacking energy: -295.386 Base-Backbone interact. energy: -0.939 local terms energy: -306.338859 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1110.237708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.637708 (E_RNA) where: Base-Base interactions energy: -655.602 where: short stacking energy: -277.845 Base-Backbone interact. energy: 0.793 local terms energy: -298.828580 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1070.277590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.277590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.877590 (E_RNA) where: Base-Base interactions energy: -642.160 where: short stacking energy: -269.189 Base-Backbone interact. energy: -0.555 local terms energy: -269.162303 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -75.120 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1075.590062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.590062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.990062 (E_RNA) where: Base-Base interactions energy: -639.343 where: short stacking energy: -278.919 Base-Backbone interact. energy: -0.430 local terms energy: -279.216918 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -85.502 Dist. restrs. and SS energy: -156.600 (S_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: -994.617483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.617483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.017483 (E_RNA) where: Base-Base interactions energy: -613.001 where: short stacking energy: -265.635 Base-Backbone interact. energy: -0.378 local terms energy: -287.638311 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -957.451375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.451375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.651375 (E_RNA) where: Base-Base interactions energy: -562.484 where: short stacking energy: -239.373 Base-Backbone interact. energy: -1.077 local terms energy: -239.090478 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -57.558 Dist. restrs. and SS energy: -154.800 (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: 62 Temperature: 1.200000 Total energy: -836.698706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.698706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.898706 (E_RNA) where: Base-Base interactions energy: -472.462 where: short stacking energy: -178.691 Base-Backbone interact. energy: -1.980 local terms energy: -225.456789 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -885.515395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.515395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.515395 (E_RNA) where: Base-Base interactions energy: -509.562 where: short stacking energy: -200.009 Base-Backbone interact. energy: 0.696 local terms energy: -223.648687 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -760.282442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.682442 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -171.342 Base-Backbone interact. energy: 1.521 local terms energy: -194.306112 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: -138.600 (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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -707.676198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.676198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876198 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.650 local terms energy: -192.572741 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1152.819342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.819342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.219342 (E_RNA) where: Base-Base interactions energy: -702.361 where: short stacking energy: -299.359 Base-Backbone interact. energy: -0.373 local terms energy: -311.484815 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -66.958 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -91.164 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1102.751329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.751329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.151329 (E_RNA) where: Base-Base interactions energy: -653.681 where: short stacking energy: -276.659 Base-Backbone interact. energy: -0.417 local terms energy: -292.053698 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1077.906096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.906096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.506096 (E_RNA) where: Base-Base interactions energy: -640.546 where: short stacking energy: -265.821 Base-Backbone interact. energy: -2.061 local terms energy: -276.898718 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1094.824616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.824616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.224616 (E_RNA) where: Base-Base interactions energy: -639.251 where: short stacking energy: -280.087 Base-Backbone interact. energy: -1.216 local terms energy: -297.757805 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: -156.600 (S_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: -942.863795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.863795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.663795 (E_RNA) where: Base-Base interactions energy: -580.479 where: short stacking energy: -243.312 Base-Backbone interact. energy: -0.614 local terms energy: -264.571629 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -951.755355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.755355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.155355 (E_RNA) where: Base-Base interactions energy: -559.747 where: short stacking energy: -230.773 Base-Backbone interact. energy: -3.156 local terms energy: -232.252337 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -838.486877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.486877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.286877 (E_RNA) where: Base-Base interactions energy: -488.676 where: short stacking energy: -195.349 Base-Backbone interact. energy: -1.448 local terms energy: -215.162767 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -869.912001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.912001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.512001 (E_RNA) where: Base-Base interactions energy: -495.700 where: short stacking energy: -187.883 Base-Backbone interact. energy: 1.384 local terms energy: -226.195898 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: -149.400 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -832.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.087325 (E_RNA) where: Base-Base interactions energy: -498.058 where: short stacking energy: -202.608 Base-Backbone interact. energy: 3.730 local terms energy: -186.759782 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -781.013206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.013206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.413206 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -177.574 Base-Backbone interact. energy: -2.211 local terms energy: -198.486931 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1154.096450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.096450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.696450 (E_RNA) where: Base-Base interactions energy: -717.602 where: short stacking energy: -295.633 Base-Backbone interact. energy: -1.042 local terms energy: -295.052299 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -82.693 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1094.215102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.215102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.615102 (E_RNA) where: Base-Base interactions energy: -649.466 where: short stacking energy: -274.495 Base-Backbone interact. energy: 1.378 local terms energy: -289.526751 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1074.629625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.629625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.229625 (E_RNA) where: Base-Base interactions energy: -642.909 where: short stacking energy: -274.229 Base-Backbone interact. energy: -1.283 local terms energy: -272.037486 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -81.982 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1052.350370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.350370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.750370 (E_RNA) where: Base-Base interactions energy: -622.828 where: short stacking energy: -266.272 Base-Backbone interact. energy: -0.629 local terms energy: -272.292939 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -939.313291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.313291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.113291 (E_RNA) where: Base-Base interactions energy: -600.062 where: short stacking energy: -254.744 Base-Backbone interact. energy: 0.745 local terms energy: -242.796271 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -927.841231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.841231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.241231 (E_RNA) where: Base-Base interactions energy: -541.112 where: short stacking energy: -229.251 Base-Backbone interact. energy: 0.127 local terms energy: -230.256453 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -887.753143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.753143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.153143 (E_RNA) where: Base-Base interactions energy: -520.628 where: short stacking energy: -208.027 Base-Backbone interact. energy: -0.648 local terms energy: -209.876811 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -853.755459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.155459 (E_RNA) where: Base-Base interactions energy: -497.990 where: short stacking energy: -189.372 Base-Backbone interact. energy: -0.428 local terms energy: -225.737839 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: -129.600 (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: 64 Temperature: 1.300000 Total energy: -844.780749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.780749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.380749 (E_RNA) where: Base-Base interactions energy: -471.314 where: short stacking energy: -186.582 Base-Backbone interact. energy: -0.053 local terms energy: -215.013802 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: -158.400 (S_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: 64 Temperature: 1.350000 Total energy: -771.291490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.291490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.091490 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -190.160 Base-Backbone interact. energy: -0.288 local terms energy: -193.298811 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1162.275021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.275021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.875021 (E_RNA) where: Base-Base interactions energy: -710.089 where: short stacking energy: -298.813 Base-Backbone interact. energy: -0.302 local terms energy: -311.483220 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -91.491 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1112.722206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.722206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.122206 (E_RNA) where: Base-Base interactions energy: -660.448 where: short stacking energy: -275.866 Base-Backbone interact. energy: -0.038 local terms energy: -295.635588 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1072.768723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.768723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.368723 (E_RNA) where: Base-Base interactions energy: -625.087 where: short stacking energy: -278.720 Base-Backbone interact. energy: 0.082 local terms energy: -289.363348 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1048.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.464676 (E_RNA) where: Base-Base interactions energy: -630.893 where: short stacking energy: -265.390 Base-Backbone interact. energy: -0.494 local terms energy: -264.077411 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -958.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.189149 (E_RNA) where: Base-Base interactions energy: -600.945 where: short stacking energy: -263.046 Base-Backbone interact. energy: -1.357 local terms energy: -260.887274 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: -95.400 (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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -960.291156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.291156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.891156 (E_RNA) where: Base-Base interactions energy: -567.464 where: short stacking energy: -239.594 Base-Backbone interact. energy: -0.611 local terms energy: -233.816237 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -905.237660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.237660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.437660 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -215.595 Base-Backbone interact. energy: 1.501 local terms energy: -229.537588 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -907.866549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.866549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.066549 (E_RNA) where: Base-Base interactions energy: -538.107 where: short stacking energy: -216.340 Base-Backbone interact. energy: 0.791 local terms energy: -215.750500 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -835.560974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.560974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.560974 (E_RNA) where: Base-Base interactions energy: -488.574 where: short stacking energy: -196.528 Base-Backbone interact. energy: -1.059 local terms energy: -210.927571 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -800.854893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.854893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.854893 (E_RNA) where: Base-Base interactions energy: -455.777 where: short stacking energy: -175.656 Base-Backbone interact. energy: -1.040 local terms energy: -200.037738 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1128.265645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.265645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.065645 (E_RNA) where: Base-Base interactions energy: -691.938 where: short stacking energy: -284.391 Base-Backbone interact. energy: -0.188 local terms energy: -293.939659 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1107.647677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.647677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.247677 (E_RNA) where: Base-Base interactions energy: -677.573 where: short stacking energy: -287.174 Base-Backbone interact. energy: -1.428 local terms energy: -270.246343 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1077.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.591323 (E_RNA) where: Base-Base interactions energy: -640.056 where: short stacking energy: -275.729 Base-Backbone interact. energy: 2.095 local terms energy: -281.630154 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -71.623 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1067.353068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.353068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.953068 (E_RNA) where: Base-Base interactions energy: -645.128 where: short stacking energy: -272.132 Base-Backbone interact. energy: -0.191 local terms energy: -263.633750 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -989.515075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.515075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.915075 (E_RNA) where: Base-Base interactions energy: -576.884 where: short stacking energy: -246.943 Base-Backbone interact. energy: -1.540 local terms energy: -254.491215 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -941.655637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.655637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.655637 (E_RNA) where: Base-Base interactions energy: -579.611 where: short stacking energy: -244.617 Base-Backbone interact. energy: -0.780 local terms energy: -262.264533 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -77.532 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -983.748784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.748784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.148784 (E_RNA) where: Base-Base interactions energy: -576.509 where: short stacking energy: -237.326 Base-Backbone interact. energy: -1.717 local terms energy: -248.923079 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -904.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.624851 (E_RNA) where: Base-Base interactions energy: -522.884 where: short stacking energy: -211.531 Base-Backbone interact. energy: -0.341 local terms energy: -226.400183 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -832.897590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.897590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.097590 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -186.225 Base-Backbone interact. energy: 3.982 local terms energy: -213.787556 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -848.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.868210 (E_RNA) where: Base-Base interactions energy: -495.133 where: short stacking energy: -194.130 Base-Backbone interact. energy: -0.680 local terms energy: -216.056040 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1140.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.272853 (E_RNA) where: Base-Base interactions energy: -683.299 where: short stacking energy: -297.318 Base-Backbone interact. energy: -1.512 local terms energy: -313.461478 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -86.589 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1105.626727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.026727 (E_RNA) where: Base-Base interactions energy: -677.298 where: short stacking energy: -280.578 Base-Backbone interact. energy: -1.170 local terms energy: -270.558748 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -71.852 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1057.792522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.792522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.192522 (E_RNA) where: Base-Base interactions energy: -630.922 where: short stacking energy: -269.141 Base-Backbone interact. energy: -0.195 local terms energy: -270.075598 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1036.481852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.481852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.881852 (E_RNA) where: Base-Base interactions energy: -623.250 where: short stacking energy: -257.298 Base-Backbone interact. energy: 2.722 local terms energy: -259.353391 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -983.740109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.740109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.940109 (E_RNA) where: Base-Base interactions energy: -574.168 where: short stacking energy: -249.522 Base-Backbone interact. energy: -0.493 local terms energy: -254.279738 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -73.620 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -989.123418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.123418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.523418 (E_RNA) where: Base-Base interactions energy: -588.015 where: short stacking energy: -241.595 Base-Backbone interact. energy: -0.415 local terms energy: -244.093990 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: -156.600 (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: 67 Temperature: 1.200000 Total energy: -921.526697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.526697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.926697 (E_RNA) where: Base-Base interactions energy: -571.058 where: short stacking energy: -240.675 Base-Backbone interact. energy: -1.810 local terms energy: -255.058532 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -887.379797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.379797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.779797 (E_RNA) where: Base-Base interactions energy: -501.676 where: short stacking energy: -205.952 Base-Backbone interact. energy: -1.171 local terms energy: -227.932461 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -864.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.176222 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -199.106 Base-Backbone interact. energy: -1.156 local terms energy: -210.733041 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -866.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.572107 (E_RNA) where: Base-Base interactions energy: -512.340 where: short stacking energy: -193.032 Base-Backbone interact. energy: -0.708 local terms energy: -214.523465 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1133.586863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.586863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.986863 (E_RNA) where: Base-Base interactions energy: -695.785 where: short stacking energy: -297.869 Base-Backbone interact. energy: -0.168 local terms energy: -299.033107 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1111.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.078994 (E_RNA) where: Base-Base interactions energy: -655.330 where: short stacking energy: -285.360 Base-Backbone interact. energy: 0.523 local terms energy: -300.271902 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1060.295790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.295790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.895790 (E_RNA) where: Base-Base interactions energy: -612.016 where: short stacking energy: -255.530 Base-Backbone interact. energy: -0.369 local terms energy: -289.509957 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1031.062610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.062610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.462610 (E_RNA) where: Base-Base interactions energy: -604.025 where: short stacking energy: -244.980 Base-Backbone interact. energy: 0.342 local terms energy: -270.780377 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -986.605290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.605290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.805290 (E_RNA) where: Base-Base interactions energy: -566.190 where: short stacking energy: -235.105 Base-Backbone interact. energy: -0.337 local terms energy: -265.279024 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1009.613309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.613309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.613309 (E_RNA) where: Base-Base interactions energy: -573.203 where: short stacking energy: -237.069 Base-Backbone interact. energy: -0.513 local terms energy: -282.897321 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -946.237893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.237893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.637893 (E_RNA) where: Base-Base interactions energy: -548.537 where: short stacking energy: -225.537 Base-Backbone interact. energy: -1.068 local terms energy: -240.032473 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -870.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.757233 (E_RNA) where: Base-Base interactions energy: -538.092 where: short stacking energy: -243.310 Base-Backbone interact. energy: -0.456 local terms energy: -235.208929 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -917.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.761636 (E_RNA) where: Base-Base interactions energy: -543.218 where: short stacking energy: -227.630 Base-Backbone interact. energy: -1.036 local terms energy: -238.507135 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -861.856633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.856633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.456633 (E_RNA) where: Base-Base interactions energy: -503.438 where: short stacking energy: -200.743 Base-Backbone interact. energy: 1.173 local terms energy: -210.191528 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1148.650636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.650636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.250636 (E_RNA) where: Base-Base interactions energy: -701.333 where: short stacking energy: -301.105 Base-Backbone interact. energy: 0.605 local terms energy: -307.523217 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -92.025 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1123.407057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.407057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.007057 (E_RNA) where: Base-Base interactions energy: -667.138 where: short stacking energy: -291.391 Base-Backbone interact. energy: 0.642 local terms energy: -298.511886 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -77.656 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1075.210362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.210362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.810362 (E_RNA) where: Base-Base interactions energy: -643.256 where: short stacking energy: -279.009 Base-Backbone interact. energy: -1.226 local terms energy: -272.327753 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1060.758716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.758716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.158716 (E_RNA) where: Base-Base interactions energy: -622.964 where: short stacking energy: -274.132 Base-Backbone interact. energy: -1.764 local terms energy: -279.430698 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -85.110 Dist. restrs. and SS energy: -156.600 (S_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: 69 Temperature: 1.100000 Total energy: -999.095956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.095956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.495956 (E_RNA) where: Base-Base interactions energy: -589.341 where: short stacking energy: -243.300 Base-Backbone interact. energy: -0.085 local terms energy: -253.069705 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -989.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.559222 (E_RNA) where: Base-Base interactions energy: -582.056 where: short stacking energy: -238.976 Base-Backbone interact. energy: -0.853 local terms energy: -248.650310 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -895.041456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.041456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.241456 (E_RNA) where: Base-Base interactions energy: -498.698 where: short stacking energy: -206.066 Base-Backbone interact. energy: -0.382 local terms energy: -241.162045 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -899.247653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.247653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.847653 (E_RNA) where: Base-Base interactions energy: -550.032 where: short stacking energy: -216.271 Base-Backbone interact. energy: -0.184 local terms energy: -217.631835 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -810.784234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.784234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.784234 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -214.057 Base-Backbone interact. energy: 0.519 local terms energy: -208.506335 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -839.405882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.405882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.805882 (E_RNA) where: Base-Base interactions energy: -475.934 where: short stacking energy: -183.722 Base-Backbone interact. energy: -0.847 local terms energy: -206.024871 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1135.189925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.189925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.789925 (E_RNA) where: Base-Base interactions energy: -672.145 where: short stacking energy: -299.220 Base-Backbone interact. energy: -0.417 local terms energy: -304.227629 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1143.098282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.098282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.898282 (E_RNA) where: Base-Base interactions energy: -698.414 where: short stacking energy: -302.651 Base-Backbone interact. energy: -0.858 local terms energy: -301.626045 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1065.475964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.475964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.075964 (E_RNA) where: Base-Base interactions energy: -643.193 where: short stacking energy: -281.748 Base-Backbone interact. energy: 2.120 local terms energy: -266.002699 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -70.802 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1019.033906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.033906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.433906 (E_RNA) where: Base-Base interactions energy: -626.844 where: short stacking energy: -261.532 Base-Backbone interact. energy: 0.973 local terms energy: -236.562593 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -156.600 (S_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: 70 Temperature: 1.100000 Total energy: -1010.221580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.221580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.821580 (E_RNA) where: Base-Base interactions energy: -597.854 where: short stacking energy: -250.972 Base-Backbone interact. energy: -0.008 local terms energy: -253.959333 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -979.886036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.886036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.286036 (E_RNA) where: Base-Base interactions energy: -572.670 where: short stacking energy: -255.958 Base-Backbone interact. energy: 3.813 local terms energy: -254.429331 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -918.779056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.779056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.179056 (E_RNA) where: Base-Base interactions energy: -532.933 where: short stacking energy: -220.686 Base-Backbone interact. energy: -1.045 local terms energy: -246.201388 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -871.569120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.569120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.569120 (E_RNA) where: Base-Base interactions energy: -493.189 where: short stacking energy: -195.621 Base-Backbone interact. energy: 2.018 local terms energy: -227.398275 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -800.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.386140 (E_RNA) where: Base-Base interactions energy: -470.293 where: short stacking energy: -199.339 Base-Backbone interact. energy: -1.450 local terms energy: -229.642677 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -826.549718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.549718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.149718 (E_RNA) where: Base-Base interactions energy: -493.184 where: short stacking energy: -201.014 Base-Backbone interact. energy: -1.383 local terms energy: -182.582873 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1140.392908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.392908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.992908 (E_RNA) where: Base-Base interactions energy: -674.107 where: short stacking energy: -297.900 Base-Backbone interact. energy: -0.238 local terms energy: -307.648064 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -84.813 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1143.650778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.650778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.850778 (E_RNA) where: Base-Base interactions energy: -696.395 where: short stacking energy: -308.242 Base-Backbone interact. energy: -0.154 local terms energy: -310.301350 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -87.255 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1056.530196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.530196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.130196 (E_RNA) where: Base-Base interactions energy: -635.203 where: short stacking energy: -278.267 Base-Backbone interact. energy: -1.828 local terms energy: -270.099837 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1019.568840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.568840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.768840 (E_RNA) where: Base-Base interactions energy: -591.893 where: short stacking energy: -256.672 Base-Backbone interact. energy: -0.622 local terms energy: -272.253761 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -993.097759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.097759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.697759 (E_RNA) where: Base-Base interactions energy: -599.204 where: short stacking energy: -231.836 Base-Backbone interact. energy: -0.517 local terms energy: -234.976550 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -960.331970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.331970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.731970 (E_RNA) where: Base-Base interactions energy: -559.884 where: short stacking energy: -218.848 Base-Backbone interact. energy: 0.430 local terms energy: -244.277397 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -942.970886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.970886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.570886 (E_RNA) where: Base-Base interactions energy: -562.235 where: short stacking energy: -240.074 Base-Backbone interact. energy: -1.989 local terms energy: -247.346269 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -853.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.863351 (E_RNA) where: Base-Base interactions energy: -533.456 where: short stacking energy: -218.197 Base-Backbone interact. energy: -0.773 local terms energy: -223.634433 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: -95.400 (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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -845.143052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.143052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.743052 (E_RNA) where: Base-Base interactions energy: -475.705 where: short stacking energy: -205.699 Base-Backbone interact. energy: -0.656 local terms energy: -219.381264 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -149.400 (S_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: 71 Temperature: 1.350000 Total energy: -888.789925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.789925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.189925 (E_RNA) where: Base-Base interactions energy: -521.534 where: short stacking energy: -197.275 Base-Backbone interact. energy: 1.624 local terms energy: -212.280710 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1136.722115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.722115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.122115 (E_RNA) where: Base-Base interactions energy: -670.028 where: short stacking energy: -285.386 Base-Backbone interact. energy: -0.884 local terms energy: -309.209918 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1134.709055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.709055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.909055 (E_RNA) where: Base-Base interactions energy: -696.970 where: short stacking energy: -300.747 Base-Backbone interact. energy: -0.406 local terms energy: -300.533093 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -87.138 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1054.276290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.276290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.476290 (E_RNA) where: Base-Base interactions energy: -628.741 where: short stacking energy: -266.864 Base-Backbone interact. energy: -1.992 local terms energy: -268.743478 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1054.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.566534 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -251.201 Base-Backbone interact. energy: -0.025 local terms energy: -281.430939 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -78.403 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -992.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.594214 (E_RNA) where: Base-Base interactions energy: -574.035 where: short stacking energy: -251.681 Base-Backbone interact. energy: -1.416 local terms energy: -259.142982 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -961.740446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.740446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.940446 (E_RNA) where: Base-Base interactions energy: -556.756 where: short stacking energy: -223.094 Base-Backbone interact. energy: -1.637 local terms energy: -248.547018 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: -154.800 (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: 72 Temperature: 1.200000 Total energy: -947.779476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.779476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.779476 (E_RNA) where: Base-Base interactions energy: -571.047 where: short stacking energy: -240.895 Base-Backbone interact. energy: -1.565 local terms energy: -240.166990 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -863.200210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.200210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.200210 (E_RNA) where: Base-Base interactions energy: -533.030 where: short stacking energy: -224.370 Base-Backbone interact. energy: 2.008 local terms energy: -233.177803 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -877.863555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.863555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.063555 (E_RNA) where: Base-Base interactions energy: -491.485 where: short stacking energy: -183.574 Base-Backbone interact. energy: -1.372 local terms energy: -230.206698 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -826.342953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.342953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.742953 (E_RNA) where: Base-Base interactions energy: -450.393 where: short stacking energy: -187.930 Base-Backbone interact. energy: 0.562 local terms energy: -228.912352 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1118.131634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.131634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.331634 (E_RNA) where: Base-Base interactions energy: -675.323 where: short stacking energy: -286.777 Base-Backbone interact. energy: -1.125 local terms energy: -286.882963 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -75.937 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1139.935836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.935836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.735836 (E_RNA) where: Base-Base interactions energy: -700.693 where: short stacking energy: -292.694 Base-Backbone interact. energy: -0.063 local terms energy: -296.980190 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -89.723 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1047.589556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.589556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.989556 (E_RNA) where: Base-Base interactions energy: -625.443 where: short stacking energy: -275.510 Base-Backbone interact. energy: 1.686 local terms energy: -267.232718 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1058.109377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.109377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.509377 (E_RNA) where: Base-Base interactions energy: -628.778 where: short stacking energy: -270.092 Base-Backbone interact. energy: -1.054 local terms energy: -271.677818 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -71.114 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1027.552480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.552480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.952480 (E_RNA) where: Base-Base interactions energy: -616.480 where: short stacking energy: -256.247 Base-Backbone interact. energy: -3.552 local terms energy: -250.920587 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -936.308404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.308404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.908404 (E_RNA) where: Base-Base interactions energy: -552.165 where: short stacking energy: -225.665 Base-Backbone interact. energy: -1.312 local terms energy: -224.431042 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -922.305116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.305116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.305116 (E_RNA) where: Base-Base interactions energy: -541.802 where: short stacking energy: -224.952 Base-Backbone interact. energy: -0.776 local terms energy: -244.727094 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -874.960239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.960239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.160239 (E_RNA) where: Base-Base interactions energy: -514.370 where: short stacking energy: -206.914 Base-Backbone interact. energy: 0.309 local terms energy: -206.099032 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -856.667833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.667833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.467833 (E_RNA) where: Base-Base interactions energy: -525.302 where: short stacking energy: -206.212 Base-Backbone interact. energy: -1.768 local terms energy: -232.398468 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -846.393377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.193377 (E_RNA) where: Base-Base interactions energy: -490.170 where: short stacking energy: -192.594 Base-Backbone interact. energy: 1.054 local terms energy: -206.077846 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1111.979030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.979030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.579030 (E_RNA) where: Base-Base interactions energy: -651.301 where: short stacking energy: -278.073 Base-Backbone interact. energy: -0.230 local terms energy: -302.047233 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1142.204254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.204254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.804254 (E_RNA) where: Base-Base interactions energy: -704.685 where: short stacking energy: -313.296 Base-Backbone interact. energy: -0.755 local terms energy: -296.364411 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -89.614 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1057.979934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.979934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.379934 (E_RNA) where: Base-Base interactions energy: -626.108 where: short stacking energy: -267.122 Base-Backbone interact. energy: -0.409 local terms energy: -274.863003 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1059.652408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.652408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.252408 (E_RNA) where: Base-Base interactions energy: -624.645 where: short stacking energy: -264.096 Base-Backbone interact. energy: -1.191 local terms energy: -275.416602 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1025.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.530865 (E_RNA) where: Base-Base interactions energy: -596.167 where: short stacking energy: -256.400 Base-Backbone interact. energy: -0.391 local terms energy: -270.973497 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -965.662132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.662132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.262132 (E_RNA) where: Base-Base interactions energy: -567.746 where: short stacking energy: -234.363 Base-Backbone interact. energy: 1.126 local terms energy: -240.641641 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -873.401753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.401753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.401753 (E_RNA) where: Base-Base interactions energy: -515.766 where: short stacking energy: -219.564 Base-Backbone interact. energy: -0.326 local terms energy: -204.309523 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -927.241573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.241573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.441573 (E_RNA) where: Base-Base interactions energy: -554.734 where: short stacking energy: -227.532 Base-Backbone interact. energy: 0.569 local terms energy: -236.277078 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -835.336405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.336405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.736405 (E_RNA) where: Base-Base interactions energy: -474.743 where: short stacking energy: -185.624 Base-Backbone interact. energy: -1.177 local terms energy: -202.816465 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -776.970957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.170957 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -197.899 Base-Backbone interact. energy: -0.636 local terms energy: -220.976742 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1102.814328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.814328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.414328 (E_RNA) where: Base-Base interactions energy: -664.447 where: short stacking energy: -293.232 Base-Backbone interact. energy: -0.697 local terms energy: -279.269873 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1126.157337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.157337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.757337 (E_RNA) where: Base-Base interactions energy: -690.009 where: short stacking energy: -299.903 Base-Backbone interact. energy: -0.758 local terms energy: -294.990237 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1052.041561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.041561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.441561 (E_RNA) where: Base-Base interactions energy: -625.146 where: short stacking energy: -274.248 Base-Backbone interact. energy: -0.229 local terms energy: -270.067091 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1017.710755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.710755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.310755 (E_RNA) where: Base-Base interactions energy: -589.869 where: short stacking energy: -248.957 Base-Backbone interact. energy: -1.085 local terms energy: -268.356760 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -964.182997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.182997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.782997 (E_RNA) where: Base-Base interactions energy: -554.005 where: short stacking energy: -242.831 Base-Backbone interact. energy: -2.454 local terms energy: -249.324442 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -911.816473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.816473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.216473 (E_RNA) where: Base-Base interactions energy: -512.913 where: short stacking energy: -206.805 Base-Backbone interact. energy: -1.344 local terms energy: -240.960207 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -961.867427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.867427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.467427 (E_RNA) where: Base-Base interactions energy: -573.670 where: short stacking energy: -232.285 Base-Backbone interact. energy: -0.992 local terms energy: -237.805710 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -931.111375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.111375 (E_RNA) where: Base-Base interactions energy: -563.541 where: short stacking energy: -222.529 Base-Backbone interact. energy: -2.053 local terms energy: -230.517952 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -824.077849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.077849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.477849 (E_RNA) where: Base-Base interactions energy: -467.398 where: short stacking energy: -180.702 Base-Backbone interact. energy: -1.132 local terms energy: -207.948175 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: -147.600 (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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -742.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.025207 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -173.839 Base-Backbone interact. energy: -1.528 local terms energy: -202.792609 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1144.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.273068 (E_RNA) where: Base-Base interactions energy: -706.590 where: short stacking energy: -296.669 Base-Backbone interact. energy: -0.538 local terms energy: -299.145252 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1088.509854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.509854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.109854 (E_RNA) where: Base-Base interactions energy: -637.934 where: short stacking energy: -259.830 Base-Backbone interact. energy: -0.353 local terms energy: -291.822381 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1048.318575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.318575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.918575 (E_RNA) where: Base-Base interactions energy: -627.467 where: short stacking energy: -269.244 Base-Backbone interact. energy: -0.382 local terms energy: -262.069528 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1010.757244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.757244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.957244 (E_RNA) where: Base-Base interactions energy: -599.074 where: short stacking energy: -246.214 Base-Backbone interact. energy: -2.435 local terms energy: -254.448399 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1018.292931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.292931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.892931 (E_RNA) where: Base-Base interactions energy: -583.490 where: short stacking energy: -240.593 Base-Backbone interact. energy: -0.702 local terms energy: -275.700446 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -903.783581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.783581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.183581 (E_RNA) where: Base-Base interactions energy: -517.476 where: short stacking energy: -215.279 Base-Backbone interact. energy: -1.570 local terms energy: -228.138090 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -999.681237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.281237 (E_RNA) where: Base-Base interactions energy: -624.473 where: short stacking energy: -275.973 Base-Backbone interact. energy: -0.853 local terms energy: -242.955220 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -84.323 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -939.771617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.771617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.171617 (E_RNA) where: Base-Base interactions energy: -539.767 where: short stacking energy: -227.146 Base-Backbone interact. energy: -0.796 local terms energy: -242.608951 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -781.307012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.307012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707012 (E_RNA) where: Base-Base interactions energy: -462.562 where: short stacking energy: -181.179 Base-Backbone interact. energy: 0.062 local terms energy: -207.207067 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: -111.600 (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: 76 Temperature: 1.350000 Total energy: -841.196410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.196410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.596410 (E_RNA) where: Base-Base interactions energy: -483.863 where: short stacking energy: -182.689 Base-Backbone interact. energy: -1.856 local terms energy: -198.877657 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1147.547254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.547254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.947254 (E_RNA) where: Base-Base interactions energy: -705.307 where: short stacking energy: -306.035 Base-Backbone interact. energy: -0.257 local terms energy: -303.383518 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -88.807 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1112.259132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.259132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.659132 (E_RNA) where: Base-Base interactions energy: -672.475 where: short stacking energy: -279.838 Base-Backbone interact. energy: 0.886 local terms energy: -284.069863 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1075.141073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.141073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.541073 (E_RNA) where: Base-Base interactions energy: -630.059 where: short stacking energy: -268.956 Base-Backbone interact. energy: -0.227 local terms energy: -288.255435 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1001.846188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.846188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.446188 (E_RNA) where: Base-Base interactions energy: -583.724 where: short stacking energy: -238.083 Base-Backbone interact. energy: 0.055 local terms energy: -259.777237 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1006.974294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.974294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.974294 (E_RNA) where: Base-Base interactions energy: -605.362 where: short stacking energy: -244.326 Base-Backbone interact. energy: -0.782 local terms energy: -247.830234 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -61.471 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1012.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.221493 (E_RNA) where: Base-Base interactions energy: -614.872 where: short stacking energy: -269.605 Base-Backbone interact. energy: -1.228 local terms energy: -263.121827 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -81.204 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -923.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.695982 (E_RNA) where: Base-Base interactions energy: -540.217 where: short stacking energy: -219.525 Base-Backbone interact. energy: 0.081 local terms energy: -228.560512 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -926.008582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.008582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.208582 (E_RNA) where: Base-Base interactions energy: -555.363 where: short stacking energy: -227.046 Base-Backbone interact. energy: 0.999 local terms energy: -216.844730 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -823.104308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.104308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.504308 (E_RNA) where: Base-Base interactions energy: -498.390 where: short stacking energy: -201.735 Base-Backbone interact. energy: -2.934 local terms energy: -210.180780 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: -111.600 (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: 77 Temperature: 1.350000 Total energy: -837.414657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.414657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.614657 (E_RNA) where: Base-Base interactions energy: -473.653 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.597 local terms energy: -208.365348 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1154.600551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.600551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.000551 (E_RNA) where: Base-Base interactions energy: -713.013 where: short stacking energy: -296.348 Base-Backbone interact. energy: -0.484 local terms energy: -302.504082 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1092.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.898530 (E_RNA) where: Base-Base interactions energy: -642.756 where: short stacking energy: -282.418 Base-Backbone interact. energy: -0.125 local terms energy: -293.017662 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1036.045267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.045267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.645267 (E_RNA) where: Base-Base interactions energy: -617.597 where: short stacking energy: -272.048 Base-Backbone interact. energy: 0.236 local terms energy: -260.284140 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -998.737399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.737399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.337399 (E_RNA) where: Base-Base interactions energy: -590.404 where: short stacking energy: -247.015 Base-Backbone interact. energy: -0.979 local terms energy: -248.954004 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1041.712880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.712880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.512880 (E_RNA) where: Base-Base interactions energy: -624.987 where: short stacking energy: -269.508 Base-Backbone interact. energy: -2.863 local terms energy: -280.662878 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -959.951873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.951873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.951873 (E_RNA) where: Base-Base interactions energy: -572.443 where: short stacking energy: -239.569 Base-Backbone interact. energy: -1.913 local terms energy: -232.596091 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -901.998179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.998179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.598179 (E_RNA) where: Base-Base interactions energy: -515.370 where: short stacking energy: -222.272 Base-Backbone interact. energy: -1.305 local terms energy: -226.922954 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -54.329 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -871.612572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.612572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.412572 (E_RNA) where: Base-Base interactions energy: -515.103 where: short stacking energy: -203.420 Base-Backbone interact. energy: 1.567 local terms energy: -206.876365 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -834.056274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.056274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.256274 (E_RNA) where: Base-Base interactions energy: -470.925 where: short stacking energy: -193.765 Base-Backbone interact. energy: 1.221 local terms energy: -209.552425 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -783.663234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.663234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.863234 (E_RNA) where: Base-Base interactions energy: -459.631 where: short stacking energy: -192.014 Base-Backbone interact. energy: -0.988 local terms energy: -213.243621 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -109.800 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1140.640376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.640376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.440376 (E_RNA) where: Base-Base interactions energy: -713.333 where: short stacking energy: -296.264 Base-Backbone interact. energy: 0.487 local terms energy: -285.594334 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -88.902 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1097.550505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.950505 (E_RNA) where: Base-Base interactions energy: -640.199 where: short stacking energy: -273.455 Base-Backbone interact. energy: -0.278 local terms energy: -300.473263 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1052.700776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.700776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.100776 (E_RNA) where: Base-Base interactions energy: -626.539 where: short stacking energy: -258.129 Base-Backbone interact. energy: -0.048 local terms energy: -269.514238 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1045.019461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.019461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.819461 (E_RNA) where: Base-Base interactions energy: -630.307 where: short stacking energy: -275.035 Base-Backbone interact. energy: -0.405 local terms energy: -281.108263 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -972.319617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.319617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.519617 (E_RNA) where: Base-Base interactions energy: -571.279 where: short stacking energy: -230.607 Base-Backbone interact. energy: 0.236 local terms energy: -246.476426 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -973.094495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.094495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.694495 (E_RNA) where: Base-Base interactions energy: -580.057 where: short stacking energy: -240.764 Base-Backbone interact. energy: -1.052 local terms energy: -233.584749 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -901.071307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.071307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.671307 (E_RNA) where: Base-Base interactions energy: -529.004 where: short stacking energy: -211.777 Base-Backbone interact. energy: -0.920 local terms energy: -212.747408 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: -158.400 (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: 79 Temperature: 1.250000 Total energy: -848.283176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.283176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.483176 (E_RNA) where: Base-Base interactions energy: -478.069 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.629 local terms energy: -214.785074 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -855.202943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.202943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.202943 (E_RNA) where: Base-Base interactions energy: -491.975 where: short stacking energy: -203.347 Base-Backbone interact. energy: -1.351 local terms energy: -208.877766 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -768.628409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.628409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.028409 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -181.409 Base-Backbone interact. energy: -0.032 local terms energy: -205.893031 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1149.151803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.151803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.551803 (E_RNA) where: Base-Base interactions energy: -710.736 where: short stacking energy: -301.908 Base-Backbone interact. energy: -2.618 local terms energy: -297.197385 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1088.669284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.669284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.269284 (E_RNA) where: Base-Base interactions energy: -649.132 where: short stacking energy: -273.236 Base-Backbone interact. energy: -0.296 local terms energy: -280.841419 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1089.703555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.703555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.703555 (E_RNA) where: Base-Base interactions energy: -652.320 where: short stacking energy: -280.789 Base-Backbone interact. energy: -0.638 local terms energy: -301.745635 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -89.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1034.093619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.093619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.093619 (E_RNA) where: Base-Base interactions energy: -620.198 where: short stacking energy: -268.344 Base-Backbone interact. energy: 0.649 local terms energy: -261.544179 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -992.149761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.149761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.749761 (E_RNA) where: Base-Base interactions energy: -585.034 where: short stacking energy: -245.263 Base-Backbone interact. energy: -1.776 local terms energy: -246.940491 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: -158.400 (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: 80 Temperature: 1.150000 Total energy: -918.875629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.875629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.475629 (E_RNA) where: Base-Base interactions energy: -516.308 where: short stacking energy: -226.884 Base-Backbone interact. energy: 0.641 local terms energy: -244.807985 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -902.464437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.464437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.464437 (E_RNA) where: Base-Base interactions energy: -525.933 where: short stacking energy: -216.585 Base-Backbone interact. energy: -1.516 local terms energy: -222.015333 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: -153.000 (S_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: -874.160625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.160625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.360625 (E_RNA) where: Base-Base interactions energy: -480.450 where: short stacking energy: -196.726 Base-Backbone interact. energy: 0.037 local terms energy: -238.947330 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -819.023604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.023604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.023604 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -185.861 Base-Backbone interact. energy: -0.781 local terms energy: -205.193855 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -762.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.872221 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -204.951 Base-Backbone interact. energy: -0.495 local terms energy: -207.033809 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1145.642749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.642749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.242749 (E_RNA) where: Base-Base interactions energy: -702.576 where: short stacking energy: -305.306 Base-Backbone interact. energy: -0.053 local terms energy: -302.614315 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -88.265 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1079.457226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.457226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.857226 (E_RNA) where: Base-Base interactions energy: -638.809 where: short stacking energy: -263.999 Base-Backbone interact. energy: -0.433 local terms energy: -283.615716 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1093.435843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.435843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.035843 (E_RNA) where: Base-Base interactions energy: -673.258 where: short stacking energy: -291.245 Base-Backbone interact. energy: 0.037 local terms energy: -288.814774 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -86.093 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1014.610828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.610828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.810828 (E_RNA) where: Base-Base interactions energy: -602.690 where: short stacking energy: -261.404 Base-Backbone interact. energy: -0.791 local terms energy: -256.329364 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -969.988392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.988392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.388392 (E_RNA) where: Base-Base interactions energy: -564.822 where: short stacking energy: -234.647 Base-Backbone interact. energy: -0.967 local terms energy: -247.599302 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -920.651115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.651115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.451115 (E_RNA) where: Base-Base interactions energy: -543.033 where: short stacking energy: -223.515 Base-Backbone interact. energy: -0.774 local terms energy: -225.644136 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -944.236616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.236616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.636616 (E_RNA) where: Base-Base interactions energy: -567.217 where: short stacking energy: -242.737 Base-Backbone interact. energy: -0.207 local terms energy: -220.212586 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -891.288096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.288096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.488096 (E_RNA) where: Base-Base interactions energy: -509.385 where: short stacking energy: -203.606 Base-Backbone interact. energy: -2.792 local terms energy: -224.311281 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -833.283520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.283520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.683520 (E_RNA) where: Base-Base interactions energy: -468.943 where: short stacking energy: -198.645 Base-Backbone interact. energy: -0.118 local terms energy: -216.622434 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: -147.600 (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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -725.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.344052 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -185.247 Base-Backbone interact. energy: 0.568 local terms energy: -195.300275 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1148.223552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.223552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.623552 (E_RNA) where: Base-Base interactions energy: -713.611 where: short stacking energy: -315.481 Base-Backbone interact. energy: -0.592 local terms energy: -295.420444 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -85.293 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1090.409453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.009453 (E_RNA) where: Base-Base interactions energy: -654.945 where: short stacking energy: -259.309 Base-Backbone interact. energy: 1.408 local terms energy: -278.471640 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1081.626811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.626811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.626811 (E_RNA) where: Base-Base interactions energy: -666.055 where: short stacking energy: -277.361 Base-Backbone interact. energy: -2.041 local terms energy: -278.530673 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -81.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1029.977214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.977214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.577214 (E_RNA) where: Base-Base interactions energy: -617.020 where: short stacking energy: -241.561 Base-Backbone interact. energy: -0.896 local terms energy: -253.661724 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -980.575579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.575579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.775579 (E_RNA) where: Base-Base interactions energy: -564.829 where: short stacking energy: -241.392 Base-Backbone interact. energy: -1.716 local terms energy: -259.229647 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -948.004655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.004655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.204655 (E_RNA) where: Base-Base interactions energy: -538.336 where: short stacking energy: -205.508 Base-Backbone interact. energy: -1.327 local terms energy: -253.542159 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -920.556185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.556185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.756185 (E_RNA) where: Base-Base interactions energy: -523.646 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.784 local terms energy: -241.326104 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -889.308174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.308174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.908174 (E_RNA) where: Base-Base interactions energy: -513.848 where: short stacking energy: -205.957 Base-Backbone interact. energy: -0.479 local terms energy: -216.580966 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -843.958421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.958421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.758421 (E_RNA) where: Base-Base interactions energy: -501.387 where: short stacking energy: -208.804 Base-Backbone interact. energy: -0.047 local terms energy: -191.324822 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -763.751653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.751653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.951653 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -178.104 Base-Backbone interact. energy: -1.077 local terms energy: -200.448815 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1152.580397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.580397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.180397 (E_RNA) where: Base-Base interactions energy: -699.963 where: short stacking energy: -300.901 Base-Backbone interact. energy: 0.377 local terms energy: -312.594049 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -89.586 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1080.868309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.868309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.268309 (E_RNA) where: Base-Base interactions energy: -628.887 where: short stacking energy: -268.859 Base-Backbone interact. energy: 2.386 local terms energy: -297.767302 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1095.563841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.163841 (E_RNA) where: Base-Base interactions energy: -668.504 where: short stacking energy: -287.266 Base-Backbone interact. energy: 0.147 local terms energy: -295.806039 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -86.868 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1019.696561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.696561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.296561 (E_RNA) where: Base-Base interactions energy: -609.729 where: short stacking energy: -250.335 Base-Backbone interact. energy: 0.449 local terms energy: -252.016514 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -966.283546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.283546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.483546 (E_RNA) where: Base-Base interactions energy: -546.661 where: short stacking energy: -216.093 Base-Backbone interact. energy: -0.768 local terms energy: -264.054835 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -931.225077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.225077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.425077 (E_RNA) where: Base-Base interactions energy: -537.883 where: short stacking energy: -235.006 Base-Backbone interact. energy: -0.744 local terms energy: -237.797327 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -56.937 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -885.319520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.319520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.319520 (E_RNA) where: Base-Base interactions energy: -501.835 where: short stacking energy: -199.551 Base-Backbone interact. energy: 0.844 local terms energy: -231.328207 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -884.942928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.942928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.342928 (E_RNA) where: Base-Base interactions energy: -521.685 where: short stacking energy: -211.520 Base-Backbone interact. energy: 0.388 local terms energy: -207.046115 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -858.245741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.245741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.645741 (E_RNA) where: Base-Base interactions energy: -489.419 where: short stacking energy: -186.561 Base-Backbone interact. energy: 0.199 local terms energy: -212.425887 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -767.530091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.530091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.330091 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -182.259 Base-Backbone interact. energy: 2.719 local terms energy: -189.055859 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1142.764139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.764139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.164139 (E_RNA) where: Base-Base interactions energy: -696.436 where: short stacking energy: -309.889 Base-Backbone interact. energy: -0.783 local terms energy: -306.945078 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1098.842856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.842856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.842856 (E_RNA) where: Base-Base interactions energy: -651.224 where: short stacking energy: -286.289 Base-Backbone interact. energy: -1.326 local terms energy: -293.292918 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1091.548605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.548605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.548605 (E_RNA) where: Base-Base interactions energy: -667.261 where: short stacking energy: -299.132 Base-Backbone interact. energy: -0.551 local terms energy: -288.737355 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1024.564833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.564833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.964833 (E_RNA) where: Base-Base interactions energy: -616.937 where: short stacking energy: -235.235 Base-Backbone interact. energy: -0.829 local terms energy: -250.198923 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: -156.600 (S_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: 84 Temperature: 1.100000 Total energy: -1002.215471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.215471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.815471 (E_RNA) where: Base-Base interactions energy: -571.813 where: short stacking energy: -232.472 Base-Backbone interact. energy: -1.270 local terms energy: -270.732452 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: -158.400 (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: 84 Temperature: 1.150000 Total energy: -909.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.317523 (E_RNA) where: Base-Base interactions energy: -518.690 where: short stacking energy: -217.177 Base-Backbone interact. energy: -1.434 local terms energy: -231.193662 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -921.166293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.166293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.566293 (E_RNA) where: Base-Base interactions energy: -529.527 where: short stacking energy: -216.878 Base-Backbone interact. energy: 2.754 local terms energy: -237.793022 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -877.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.681485 (E_RNA) where: Base-Base interactions energy: -506.701 where: short stacking energy: -216.906 Base-Backbone interact. energy: 0.170 local terms energy: -214.150362 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -885.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.094185 (E_RNA) where: Base-Base interactions energy: -512.726 where: short stacking energy: -206.556 Base-Backbone interact. energy: 0.241 local terms energy: -219.609935 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -795.845542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.845542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.645542 (E_RNA) where: Base-Base interactions energy: -468.240 where: short stacking energy: -180.061 Base-Backbone interact. energy: -1.402 local terms energy: -193.003479 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1143.115948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.115948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.915948 (E_RNA) where: Base-Base interactions energy: -683.128 where: short stacking energy: -290.687 Base-Backbone interact. energy: -1.270 local terms energy: -316.518059 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -84.721 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1108.255126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.255126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.855126 (E_RNA) where: Base-Base interactions energy: -663.038 where: short stacking energy: -284.552 Base-Backbone interact. energy: 0.738 local terms energy: -287.555135 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -79.306 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1075.040155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.040155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.040155 (E_RNA) where: Base-Base interactions energy: -660.046 where: short stacking energy: -267.593 Base-Backbone interact. energy: -1.793 local terms energy: -278.200659 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1027.213251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.213251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.013251 (E_RNA) where: Base-Base interactions energy: -620.739 where: short stacking energy: -243.132 Base-Backbone interact. energy: -0.264 local terms energy: -255.010442 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -965.111426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.111426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.511426 (E_RNA) where: Base-Base interactions energy: -562.491 where: short stacking energy: -236.350 Base-Backbone interact. energy: -0.632 local terms energy: -245.389241 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -974.469393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.469393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.869393 (E_RNA) where: Base-Base interactions energy: -569.407 where: short stacking energy: -227.931 Base-Backbone interact. energy: -0.320 local terms energy: -248.141796 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -908.572185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.572185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.972185 (E_RNA) where: Base-Base interactions energy: -524.556 where: short stacking energy: -215.447 Base-Backbone interact. energy: -1.245 local terms energy: -226.171633 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -881.127327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.127327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.527327 (E_RNA) where: Base-Base interactions energy: -516.689 where: short stacking energy: -204.827 Base-Backbone interact. energy: -0.655 local terms energy: -207.183417 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -840.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.454078 (E_RNA) where: Base-Base interactions energy: -483.184 where: short stacking energy: -195.281 Base-Backbone interact. energy: -1.351 local terms energy: -202.919244 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -774.920310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.920310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.920310 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -177.638 Base-Backbone interact. energy: 0.345 local terms energy: -195.289541 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1148.003903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.003903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.003903 (E_RNA) where: Base-Base interactions energy: -706.610 where: short stacking energy: -292.225 Base-Backbone interact. energy: -0.624 local terms energy: -305.770590 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -86.058 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1101.255469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.255469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.655469 (E_RNA) where: Base-Base interactions energy: -653.818 where: short stacking energy: -269.661 Base-Backbone interact. energy: -0.610 local terms energy: -290.226549 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1064.058670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.058670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.258670 (E_RNA) where: Base-Base interactions energy: -641.685 where: short stacking energy: -277.467 Base-Backbone interact. energy: -0.317 local terms energy: -285.257265 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -80.686 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1031.812367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.812367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.612367 (E_RNA) where: Base-Base interactions energy: -615.761 where: short stacking energy: -245.085 Base-Backbone interact. energy: -1.189 local terms energy: -263.662633 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: -151.200 (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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -961.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.249248 (E_RNA) where: Base-Base interactions energy: -558.270 where: short stacking energy: -231.661 Base-Backbone interact. energy: 1.534 local terms energy: -248.513116 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -971.495509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.495509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.495509 (E_RNA) where: Base-Base interactions energy: -579.224 where: short stacking energy: -233.779 Base-Backbone interact. energy: -0.926 local terms energy: -238.345527 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -898.677819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.677819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.877819 (E_RNA) where: Base-Base interactions energy: -510.760 where: short stacking energy: -198.369 Base-Backbone interact. energy: -0.673 local terms energy: -232.444618 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -879.837411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.837411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.237411 (E_RNA) where: Base-Base interactions energy: -523.663 where: short stacking energy: -181.895 Base-Backbone interact. energy: 1.011 local terms energy: -200.585650 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -840.205720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.205720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.605720 (E_RNA) where: Base-Base interactions energy: -482.258 where: short stacking energy: -182.851 Base-Backbone interact. energy: -0.544 local terms energy: -200.803882 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -771.468414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.468414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.468414 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -180.219 Base-Backbone interact. energy: -0.517 local terms energy: -201.636276 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1155.595385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.595385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.595385 (E_RNA) where: Base-Base interactions energy: -712.757 where: short stacking energy: -297.872 Base-Backbone interact. energy: -0.910 local terms energy: -306.928119 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -88.939 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1102.122642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.122642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.522642 (E_RNA) where: Base-Base interactions energy: -662.213 where: short stacking energy: -280.951 Base-Backbone interact. energy: 0.681 local terms energy: -283.990167 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1071.338714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.338714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.338714 (E_RNA) where: Base-Base interactions energy: -640.901 where: short stacking energy: -284.208 Base-Backbone interact. energy: -0.260 local terms energy: -295.177663 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1032.731421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.731421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.931421 (E_RNA) where: Base-Base interactions energy: -607.739 where: short stacking energy: -239.779 Base-Backbone interact. energy: -1.554 local terms energy: -268.638617 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -985.719512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.719512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.919512 (E_RNA) where: Base-Base interactions energy: -590.782 where: short stacking energy: -253.786 Base-Backbone interact. energy: -0.718 local terms energy: -239.418764 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -921.203563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.203563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.803563 (E_RNA) where: Base-Base interactions energy: -526.335 where: short stacking energy: -220.836 Base-Backbone interact. energy: 0.684 local terms energy: -237.152145 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -921.945457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.945457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.545457 (E_RNA) where: Base-Base interactions energy: -532.465 where: short stacking energy: -204.713 Base-Backbone interact. energy: -2.353 local terms energy: -228.727500 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: -158.400 (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: 87 Temperature: 1.250000 Total energy: -888.487251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.487251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.887251 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -199.551 Base-Backbone interact. energy: 0.614 local terms energy: -226.414184 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -841.496725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.496725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.096725 (E_RNA) where: Base-Base interactions energy: -477.230 where: short stacking energy: -188.571 Base-Backbone interact. energy: -2.200 local terms energy: -203.667151 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -749.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.116484 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -190.996 Base-Backbone interact. energy: -0.264 local terms energy: -173.675605 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1132.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.841298 (E_RNA) where: Base-Base interactions energy: -692.813 where: short stacking energy: -294.014 Base-Backbone interact. energy: 0.394 local terms energy: -303.422863 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -88.944 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1109.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.308433 (E_RNA) where: Base-Base interactions energy: -662.477 where: short stacking energy: -289.386 Base-Backbone interact. energy: -0.771 local terms energy: -291.060344 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -85.661 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1068.009584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.009584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.409584 (E_RNA) where: Base-Base interactions energy: -649.382 where: short stacking energy: -278.292 Base-Backbone interact. energy: -0.141 local terms energy: -279.886384 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -81.176 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1040.273329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.273329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.673329 (E_RNA) where: Base-Base interactions energy: -618.446 where: short stacking energy: -251.635 Base-Backbone interact. energy: 0.885 local terms energy: -266.111867 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -156.600 (S_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: 88 Temperature: 1.100000 Total energy: -992.982978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.982978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.182978 (E_RNA) where: Base-Base interactions energy: -582.957 where: short stacking energy: -232.895 Base-Backbone interact. energy: -0.724 local terms energy: -254.501977 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -928.457266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.457266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.857266 (E_RNA) where: Base-Base interactions energy: -535.822 where: short stacking energy: -222.668 Base-Backbone interact. energy: -0.732 local terms energy: -244.304001 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: -147.600 (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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -938.958193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.958193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.358193 (E_RNA) where: Base-Base interactions energy: -535.537 where: short stacking energy: -221.561 Base-Backbone interact. energy: -1.141 local terms energy: -245.680753 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -57.979 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -914.891198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.891198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.091198 (E_RNA) where: Base-Base interactions energy: -540.211 where: short stacking energy: -220.193 Base-Backbone interact. energy: 1.535 local terms energy: -221.415357 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -859.662749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.662749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.062749 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -187.572 Base-Backbone interact. energy: 0.169 local terms energy: -223.289046 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -745.036239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.036239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036239 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.001 local terms energy: -180.908205 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1134.956415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.956415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.556415 (E_RNA) where: Base-Base interactions energy: -689.448 where: short stacking energy: -283.875 Base-Backbone interact. energy: -2.389 local terms energy: -302.719048 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1097.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.412609 (E_RNA) where: Base-Base interactions energy: -644.960 where: short stacking energy: -272.959 Base-Backbone interact. energy: -0.415 local terms energy: -294.037134 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1076.161927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.161927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.561927 (E_RNA) where: Base-Base interactions energy: -657.149 where: short stacking energy: -273.459 Base-Backbone interact. energy: -0.155 local terms energy: -280.257473 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1042.917567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.917567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.317567 (E_RNA) where: Base-Base interactions energy: -614.801 where: short stacking energy: -254.967 Base-Backbone interact. energy: -1.649 local terms energy: -269.867390 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: -156.600 (S_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: 89 Temperature: 1.100000 Total energy: -986.092298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.092298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.092298 (E_RNA) where: Base-Base interactions energy: -587.001 where: short stacking energy: -247.081 Base-Backbone interact. energy: -0.900 local terms energy: -245.191201 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -940.508945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.508945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.508945 (E_RNA) where: Base-Base interactions energy: -542.263 where: short stacking energy: -222.449 Base-Backbone interact. energy: -0.208 local terms energy: -245.038499 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -919.429751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.429751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.429751 (E_RNA) where: Base-Base interactions energy: -511.625 where: short stacking energy: -212.143 Base-Backbone interact. energy: -0.513 local terms energy: -254.291469 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: -153.000 (S_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: 89 Temperature: 1.250000 Total energy: -870.376184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.376184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.376184 (E_RNA) where: Base-Base interactions energy: -503.245 where: short stacking energy: -213.282 Base-Backbone interact. energy: -2.187 local terms energy: -211.943993 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -864.422919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.422919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.622919 (E_RNA) where: Base-Base interactions energy: -496.170 where: short stacking energy: -202.628 Base-Backbone interact. energy: 4.311 local terms energy: -217.763722 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -773.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.367719 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -160.933 Base-Backbone interact. energy: 0.956 local terms energy: -208.255815 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1126.962986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.962986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.362986 (E_RNA) where: Base-Base interactions energy: -660.476 where: short stacking energy: -296.033 Base-Backbone interact. energy: -2.524 local terms energy: -307.362602 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -91.525 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1131.852581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.852581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.252581 (E_RNA) where: Base-Base interactions energy: -704.401 where: short stacking energy: -307.884 Base-Backbone interact. energy: -1.421 local terms energy: -287.430402 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -90.390 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1074.348981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.748981 (E_RNA) where: Base-Base interactions energy: -649.303 where: short stacking energy: -281.313 Base-Backbone interact. energy: -1.553 local terms energy: -284.893361 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -85.375 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1024.543735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.543735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.743735 (E_RNA) where: Base-Base interactions energy: -613.623 where: short stacking energy: -243.857 Base-Backbone interact. energy: 1.655 local terms energy: -257.775727 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -973.724074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.724074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.324074 (E_RNA) where: Base-Base interactions energy: -556.081 where: short stacking energy: -231.407 Base-Backbone interact. energy: 2.501 local terms energy: -261.744461 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -959.667207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.667207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.067207 (E_RNA) where: Base-Base interactions energy: -550.029 where: short stacking energy: -217.765 Base-Backbone interact. energy: 2.098 local terms energy: -255.136218 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -908.017730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.017730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.417730 (E_RNA) where: Base-Base interactions energy: -505.467 where: short stacking energy: -211.218 Base-Backbone interact. energy: 0.161 local terms energy: -246.111470 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -895.098626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.098626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.498626 (E_RNA) where: Base-Base interactions energy: -493.411 where: short stacking energy: -204.807 Base-Backbone interact. energy: 0.082 local terms energy: -245.169757 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -863.014570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.014570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.214570 (E_RNA) where: Base-Base interactions energy: -511.987 where: short stacking energy: -205.888 Base-Backbone interact. energy: -0.609 local terms energy: -195.618263 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -843.666024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.666024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.866024 (E_RNA) where: Base-Base interactions energy: -480.901 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.616 local terms energy: -207.348456 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1142.337694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.337694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.937694 (E_RNA) where: Base-Base interactions energy: -687.568 where: short stacking energy: -286.687 Base-Backbone interact. energy: 0.021 local terms energy: -296.391200 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -84.115 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1104.193436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.193436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.393436 (E_RNA) where: Base-Base interactions energy: -692.102 where: short stacking energy: -303.566 Base-Backbone interact. energy: -0.839 local terms energy: -274.452655 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -85.680 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1115.082486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.082486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.882486 (E_RNA) where: Base-Base interactions energy: -682.123 where: short stacking energy: -300.027 Base-Backbone interact. energy: -0.965 local terms energy: -289.794054 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -87.085 Dist. restrs. and SS energy: -142.200 (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: 91 Temperature: 1.050000 Total energy: -1034.480823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.480823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.880823 (E_RNA) where: Base-Base interactions energy: -616.808 where: short stacking energy: -259.068 Base-Backbone interact. energy: -1.234 local terms energy: -259.838322 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: -156.600 (S_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: 91 Temperature: 1.100000 Total energy: -944.885911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.485911 (E_RNA) where: Base-Base interactions energy: -544.166 where: short stacking energy: -217.557 Base-Backbone interact. energy: 0.224 local terms energy: -242.543260 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: -158.400 (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: 91 Temperature: 1.150000 Total energy: -928.789507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.789507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.189507 (E_RNA) where: Base-Base interactions energy: -537.991 where: short stacking energy: -225.765 Base-Backbone interact. energy: 0.658 local terms energy: -234.857133 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -924.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.521158 (E_RNA) where: Base-Base interactions energy: -533.685 where: short stacking energy: -222.531 Base-Backbone interact. energy: -0.857 local terms energy: -240.978569 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -902.400295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.400295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.800295 (E_RNA) where: Base-Base interactions energy: -527.970 where: short stacking energy: -208.825 Base-Backbone interact. energy: 2.625 local terms energy: -220.455350 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -845.099534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.099534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.299534 (E_RNA) where: Base-Base interactions energy: -482.662 where: short stacking energy: -190.100 Base-Backbone interact. energy: 3.418 local terms energy: -211.056211 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -840.144177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.144177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.744177 (E_RNA) where: Base-Base interactions energy: -486.526 where: short stacking energy: -177.905 Base-Backbone interact. energy: -1.206 local terms energy: -194.011911 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1136.907778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.907778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.707778 (E_RNA) where: Base-Base interactions energy: -676.079 where: short stacking energy: -291.379 Base-Backbone interact. energy: 0.601 local terms energy: -310.230068 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -86.930 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1116.624726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.624726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.824726 (E_RNA) where: Base-Base interactions energy: -687.374 where: short stacking energy: -306.768 Base-Backbone interact. energy: -0.553 local terms energy: -291.897630 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -90.203 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1104.026525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.026525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.626525 (E_RNA) where: Base-Base interactions energy: -658.306 where: short stacking energy: -275.273 Base-Backbone interact. energy: -1.479 local terms energy: -303.841525 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -89.600 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1025.663888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.663888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.063888 (E_RNA) where: Base-Base interactions energy: -610.386 where: short stacking energy: -243.192 Base-Backbone interact. energy: -0.650 local terms energy: -258.027058 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -156.600 (S_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: 92 Temperature: 1.100000 Total energy: -931.734997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.734997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.334997 (E_RNA) where: Base-Base interactions energy: -531.116 where: short stacking energy: -222.605 Base-Backbone interact. energy: -0.598 local terms energy: -241.621480 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: -158.400 (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: 92 Temperature: 1.150000 Total energy: -938.923220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.923220 (E_RNA) where: Base-Base interactions energy: -539.565 where: short stacking energy: -225.111 Base-Backbone interact. energy: -0.831 local terms energy: -245.526849 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -921.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.512880 (E_RNA) where: Base-Base interactions energy: -529.657 where: short stacking energy: -203.710 Base-Backbone interact. energy: -1.845 local terms energy: -232.011095 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -884.440298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.440298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.640298 (E_RNA) where: Base-Base interactions energy: -527.640 where: short stacking energy: -209.664 Base-Backbone interact. energy: -0.991 local terms energy: -201.008578 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -877.386754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.386754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.586754 (E_RNA) where: Base-Base interactions energy: -516.988 where: short stacking energy: -204.036 Base-Backbone interact. energy: -0.402 local terms energy: -205.197109 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -794.950165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.950165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.550165 (E_RNA) where: Base-Base interactions energy: -455.671 where: short stacking energy: -163.556 Base-Backbone interact. energy: 3.233 local terms energy: -184.112134 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1121.525580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.525580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.125580 (E_RNA) where: Base-Base interactions energy: -650.723 where: short stacking energy: -296.891 Base-Backbone interact. energy: -0.486 local terms energy: -311.917136 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -84.714 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1120.455030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.455030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.055030 (E_RNA) where: Base-Base interactions energy: -685.208 where: short stacking energy: -290.665 Base-Backbone interact. energy: -0.062 local terms energy: -294.785219 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -88.651 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1081.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.488886 (E_RNA) where: Base-Base interactions energy: -653.832 where: short stacking energy: -284.954 Base-Backbone interact. energy: -0.449 local terms energy: -294.208062 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -84.767 Dist. restrs. and SS energy: -133.200 (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: 93 Temperature: 1.050000 Total energy: -1055.853425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.853425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.453425 (E_RNA) where: Base-Base interactions energy: -619.889 where: short stacking energy: -265.303 Base-Backbone interact. energy: -0.708 local terms energy: -276.856795 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -962.824395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.824395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.424395 (E_RNA) where: Base-Base interactions energy: -551.140 where: short stacking energy: -231.063 Base-Backbone interact. energy: 0.106 local terms energy: -253.390468 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -960.840105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.840105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.240105 (E_RNA) where: Base-Base interactions energy: -560.862 where: short stacking energy: -226.931 Base-Backbone interact. energy: 1.990 local terms energy: -254.368696 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: -147.600 (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: 93 Temperature: 1.200000 Total energy: -939.904399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.904399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.304399 (E_RNA) where: Base-Base interactions energy: -557.511 where: short stacking energy: -223.964 Base-Backbone interact. energy: -0.808 local terms energy: -224.985238 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -951.496464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.496464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.896464 (E_RNA) where: Base-Base interactions energy: -564.088 where: short stacking energy: -230.341 Base-Backbone interact. energy: -1.266 local terms energy: -229.542072 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -867.244113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.244113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.244113 (E_RNA) where: Base-Base interactions energy: -494.657 where: short stacking energy: -217.851 Base-Backbone interact. energy: -0.442 local terms energy: -219.145280 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -822.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.520679 (E_RNA) where: Base-Base interactions energy: -463.694 where: short stacking energy: -176.562 Base-Backbone interact. energy: -0.890 local terms energy: -200.936854 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1128.687950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.687950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.287950 (E_RNA) where: Base-Base interactions energy: -681.157 where: short stacking energy: -299.026 Base-Backbone interact. energy: -0.570 local terms energy: -306.560597 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1091.856969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.856969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.456969 (E_RNA) where: Base-Base interactions energy: -641.256 where: short stacking energy: -266.088 Base-Backbone interact. energy: -1.889 local terms energy: -290.312144 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1067.432442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.432442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.632442 (E_RNA) where: Base-Base interactions energy: -655.406 where: short stacking energy: -269.061 Base-Backbone interact. energy: 1.154 local terms energy: -258.380461 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -71.983 Dist. restrs. and SS energy: -154.800 (S_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: 94 Temperature: 1.050000 Total energy: -1054.703039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.703039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.703039 (E_RNA) where: Base-Base interactions energy: -646.099 where: short stacking energy: -283.320 Base-Backbone interact. energy: -1.668 local terms energy: -271.935971 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -979.773263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.773263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.373263 (E_RNA) where: Base-Base interactions energy: -560.938 where: short stacking energy: -218.349 Base-Backbone interact. energy: -0.854 local terms energy: -259.581365 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: -158.400 (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: 94 Temperature: 1.150000 Total energy: -927.089320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.089320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.689320 (E_RNA) where: Base-Base interactions energy: -512.405 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.585 local terms energy: -255.699047 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -954.782429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.782429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.382429 (E_RNA) where: Base-Base interactions energy: -560.570 where: short stacking energy: -236.456 Base-Backbone interact. energy: 0.733 local terms energy: -236.545486 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -890.016773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.016773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.216773 (E_RNA) where: Base-Base interactions energy: -516.175 where: short stacking energy: -211.628 Base-Backbone interact. energy: -0.493 local terms energy: -218.548537 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -850.503230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.503230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.103230 (E_RNA) where: Base-Base interactions energy: -480.410 where: short stacking energy: -179.604 Base-Backbone interact. energy: -1.196 local terms energy: -210.497101 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -823.430995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.430995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.630995 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -178.249 Base-Backbone interact. energy: -0.330 local terms energy: -187.169631 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1145.714592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.714592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.114592 (E_RNA) where: Base-Base interactions energy: -698.025 where: short stacking energy: -299.673 Base-Backbone interact. energy: -0.564 local terms energy: -308.525944 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1083.209027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.209027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.609027 (E_RNA) where: Base-Base interactions energy: -643.394 where: short stacking energy: -266.869 Base-Backbone interact. energy: -0.780 local terms energy: -282.435028 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1082.458101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.458101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.058101 (E_RNA) where: Base-Base interactions energy: -629.412 where: short stacking energy: -262.570 Base-Backbone interact. energy: -1.003 local terms energy: -293.642391 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1009.810181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.810181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.410181 (E_RNA) where: Base-Base interactions energy: -579.403 where: short stacking energy: -244.256 Base-Backbone interact. energy: -0.365 local terms energy: -271.642651 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1020.455829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.455829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.455829 (E_RNA) where: Base-Base interactions energy: -651.040 where: short stacking energy: -268.549 Base-Backbone interact. energy: -0.925 local terms energy: -233.490766 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -974.943243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.943243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.743243 (E_RNA) where: Base-Base interactions energy: -580.569 where: short stacking energy: -246.351 Base-Backbone interact. energy: -1.102 local terms energy: -242.071395 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -913.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.076085 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -207.738 Base-Backbone interact. energy: -0.753 local terms energy: -253.299922 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -880.360859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.360859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.960859 (E_RNA) where: Base-Base interactions energy: -515.530 where: short stacking energy: -212.127 Base-Backbone interact. energy: -1.627 local terms energy: -213.803956 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -149.400 (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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -834.429438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.429438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.829438 (E_RNA) where: Base-Base interactions energy: -472.223 where: short stacking energy: -186.482 Base-Backbone interact. energy: -1.441 local terms energy: -204.164853 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -822.069320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.069320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.669320 (E_RNA) where: Base-Base interactions energy: -474.755 where: short stacking energy: -176.118 Base-Backbone interact. energy: 0.220 local terms energy: -189.134295 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1148.359504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.359504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.759504 (E_RNA) where: Base-Base interactions energy: -703.468 where: short stacking energy: -298.006 Base-Backbone interact. energy: 0.176 local terms energy: -306.467769 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1082.108956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.108956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.708956 (E_RNA) where: Base-Base interactions energy: -649.999 where: short stacking energy: -269.550 Base-Backbone interact. energy: -0.269 local terms energy: -273.440345 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1073.640768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.640768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.240768 (E_RNA) where: Base-Base interactions energy: -644.333 where: short stacking energy: -276.455 Base-Backbone interact. energy: -1.264 local terms energy: -269.643536 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1028.256329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.256329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.456329 (E_RNA) where: Base-Base interactions energy: -610.461 where: short stacking energy: -255.190 Base-Backbone interact. energy: 0.189 local terms energy: -263.184820 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -73.448 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1052.232038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.232038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.232038 (E_RNA) where: Base-Base interactions energy: -637.979 where: short stacking energy: -273.463 Base-Backbone interact. energy: -0.301 local terms energy: -278.952840 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -88.373 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -935.293617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.293617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.093617 (E_RNA) where: Base-Base interactions energy: -535.224 where: short stacking energy: -228.898 Base-Backbone interact. energy: -1.672 local terms energy: -247.197501 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -913.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.873430 (E_RNA) where: Base-Base interactions energy: -545.783 where: short stacking energy: -219.054 Base-Backbone interact. energy: 0.753 local terms energy: -211.843121 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -873.524959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.524959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.924959 (E_RNA) where: Base-Base interactions energy: -500.148 where: short stacking energy: -220.357 Base-Backbone interact. energy: -1.385 local terms energy: -215.392701 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -839.116268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.116268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.516268 (E_RNA) where: Base-Base interactions energy: -492.503 where: short stacking energy: -182.045 Base-Backbone interact. energy: -1.622 local terms energy: -188.390852 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -818.309911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.309911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.509911 (E_RNA) where: Base-Base interactions energy: -469.838 where: short stacking energy: -192.313 Base-Backbone interact. energy: -0.739 local terms energy: -192.933436 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1131.106125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.106125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.506125 (E_RNA) where: Base-Base interactions energy: -703.346 where: short stacking energy: -299.130 Base-Backbone interact. energy: -1.421 local terms energy: -287.738645 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -80.847 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1098.939732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.939732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.139732 (E_RNA) where: Base-Base interactions energy: -652.140 where: short stacking energy: -270.941 Base-Backbone interact. energy: -0.689 local terms energy: -291.311343 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -72.739 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1087.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.159851 (E_RNA) where: Base-Base interactions energy: -647.597 where: short stacking energy: -261.829 Base-Backbone interact. energy: -0.846 local terms energy: -284.716720 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -76.419 Dist. restrs. and SS energy: -154.800 (S_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: 97 Temperature: 1.050000 Total energy: -1043.205413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.205413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.805413 (E_RNA) where: Base-Base interactions energy: -621.290 where: short stacking energy: -259.756 Base-Backbone interact. energy: -0.463 local terms energy: -263.051568 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -70.735 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1018.016198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.016198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.416198 (E_RNA) where: Base-Base interactions energy: -593.632 where: short stacking energy: -260.610 Base-Backbone interact. energy: -0.468 local terms energy: -285.316664 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -986.121192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.121192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.921192 (E_RNA) where: Base-Base interactions energy: -590.203 where: short stacking energy: -219.138 Base-Backbone interact. energy: 0.102 local terms energy: -244.820293 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -906.007379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.007379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.807379 (E_RNA) where: Base-Base interactions energy: -536.492 where: short stacking energy: -211.150 Base-Backbone interact. energy: -2.367 local terms energy: -215.948760 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -831.657894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.657894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.057894 (E_RNA) where: Base-Base interactions energy: -485.731 where: short stacking energy: -179.052 Base-Backbone interact. energy: 0.083 local terms energy: -189.410229 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -848.447688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.447688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.247688 (E_RNA) where: Base-Base interactions energy: -480.304 where: short stacking energy: -195.349 Base-Backbone interact. energy: -1.256 local terms energy: -215.687914 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -805.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.789247 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -174.080 Base-Backbone interact. energy: 0.143 local terms energy: -203.948879 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1136.174489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.174489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.574489 (E_RNA) where: Base-Base interactions energy: -704.788 where: short stacking energy: -292.912 Base-Backbone interact. energy: -2.262 local terms energy: -290.524799 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1111.069223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.069223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.469223 (E_RNA) where: Base-Base interactions energy: -650.178 where: short stacking energy: -274.691 Base-Backbone interact. energy: -1.655 local terms energy: -302.636259 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1075.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.896123 (E_RNA) where: Base-Base interactions energy: -655.121 where: short stacking energy: -275.623 Base-Backbone interact. energy: -1.125 local terms energy: -262.649690 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1036.153705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.153705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.553705 (E_RNA) where: Base-Base interactions energy: -607.988 where: short stacking energy: -246.285 Base-Backbone interact. energy: -1.204 local terms energy: -270.361564 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -156.600 (S_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: -1010.591806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.591806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.791806 (E_RNA) where: Base-Base interactions energy: -582.909 where: short stacking energy: -228.817 Base-Backbone interact. energy: -1.047 local terms energy: -271.836588 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -999.186073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.186073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.586073 (E_RNA) where: Base-Base interactions energy: -609.470 where: short stacking energy: -267.078 Base-Backbone interact. energy: -1.316 local terms energy: -249.799505 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -931.750880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.750880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.150880 (E_RNA) where: Base-Base interactions energy: -531.655 where: short stacking energy: -222.750 Base-Backbone interact. energy: -1.747 local terms energy: -241.749419 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -846.507597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.507597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.907597 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -180.001 Base-Backbone interact. energy: -0.804 local terms energy: -222.020295 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -863.333456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.333456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.933456 (E_RNA) where: Base-Base interactions energy: -496.069 where: short stacking energy: -209.644 Base-Backbone interact. energy: -1.947 local terms energy: -215.917147 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: -149.400 (S_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: 98 Temperature: 1.350000 Total energy: -813.912029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.912029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.512029 (E_RNA) where: Base-Base interactions energy: -468.960 where: short stacking energy: -194.110 Base-Backbone interact. energy: -0.247 local terms energy: -186.305434 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1137.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.264454 (E_RNA) where: Base-Base interactions energy: -692.139 where: short stacking energy: -288.148 Base-Backbone interact. energy: -0.573 local terms energy: -302.552462 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1113.694532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.694532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.894532 (E_RNA) where: Base-Base interactions energy: -667.929 where: short stacking energy: -287.535 Base-Backbone interact. energy: -1.320 local terms energy: -289.645229 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1101.250380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.250380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.850380 (E_RNA) where: Base-Base interactions energy: -656.533 where: short stacking energy: -278.353 Base-Backbone interact. energy: -0.575 local terms energy: -285.742288 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -80.420 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1046.136486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.136486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.536486 (E_RNA) where: Base-Base interactions energy: -617.924 where: short stacking energy: -244.496 Base-Backbone interact. energy: -1.054 local terms energy: -270.559098 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -63.542 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1020.878837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.878837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.278837 (E_RNA) where: Base-Base interactions energy: -617.144 where: short stacking energy: -258.021 Base-Backbone interact. energy: -0.669 local terms energy: -246.465942 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -996.103186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.103186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.903186 (E_RNA) where: Base-Base interactions energy: -587.453 where: short stacking energy: -255.942 Base-Backbone interact. energy: 0.934 local terms energy: -258.384626 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -966.993553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.993553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.193553 (E_RNA) where: Base-Base interactions energy: -567.937 where: short stacking energy: -232.503 Base-Backbone interact. energy: -1.867 local terms energy: -260.389813 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -865.101296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.101296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.501296 (E_RNA) where: Base-Base interactions energy: -489.036 where: short stacking energy: -195.688 Base-Backbone interact. energy: -0.705 local terms energy: -218.759680 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -847.303742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.303742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.703742 (E_RNA) where: Base-Base interactions energy: -481.856 where: short stacking energy: -202.654 Base-Backbone interact. energy: -1.346 local terms energy: -216.501107 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: -147.600 (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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -822.528978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.528978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.928978 (E_RNA) where: Base-Base interactions energy: -470.937 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.872 local terms energy: -194.120671 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1121.776983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.776983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.376983 (E_RNA) where: Base-Base interactions energy: -685.873 where: short stacking energy: -293.470 Base-Backbone interact. energy: -0.881 local terms energy: -276.622745 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -77.529 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1112.496698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.496698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.496698 (E_RNA) where: Base-Base interactions energy: -685.102 where: short stacking energy: -289.919 Base-Backbone interact. energy: -0.532 local terms energy: -291.862745 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -85.229 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1086.511819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.511819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.511819 (E_RNA) where: Base-Base interactions energy: -665.173 where: short stacking energy: -273.284 Base-Backbone interact. energy: -0.534 local terms energy: -267.804972 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -73.326 Dist. restrs. and SS energy: -153.000 (S_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: -1006.276987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.276987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.876987 (E_RNA) where: Base-Base interactions energy: -587.101 where: short stacking energy: -222.262 Base-Backbone interact. energy: -2.156 local terms energy: -258.619225 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1008.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.495206 (E_RNA) where: Base-Base interactions energy: -585.107 where: short stacking energy: -234.155 Base-Backbone interact. energy: -0.875 local terms energy: -264.513383 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -158.400 (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: 100 Temperature: 1.150000 Total energy: -949.970382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.970382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.370382 (E_RNA) where: Base-Base interactions energy: -552.111 where: short stacking energy: -216.430 Base-Backbone interact. energy: 0.406 local terms energy: -241.664924 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -963.656886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.856886 (E_RNA) where: Base-Base interactions energy: -560.173 where: short stacking energy: -248.364 Base-Backbone interact. energy: -2.632 local terms energy: -264.052580 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -901.074939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.074939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.674939 (E_RNA) where: Base-Base interactions energy: -520.965 where: short stacking energy: -209.162 Base-Backbone interact. energy: -0.478 local terms energy: -221.231462 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -845.190339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.190339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.790339 (E_RNA) where: Base-Base interactions energy: -480.602 where: short stacking energy: -170.687 Base-Backbone interact. energy: -2.016 local terms energy: -213.172567 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -867.898595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.898595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.298595 (E_RNA) where: Base-Base interactions energy: -487.212 where: short stacking energy: -191.495 Base-Backbone interact. energy: 0.241 local terms energy: -224.327124 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1136.450691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.450691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.650691 (E_RNA) where: Base-Base interactions energy: -687.063 where: short stacking energy: -287.985 Base-Backbone interact. energy: -1.093 local terms energy: -293.495331 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1105.599458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.599458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.799458 (E_RNA) where: Base-Base interactions energy: -669.890 where: short stacking energy: -284.538 Base-Backbone interact. energy: -0.107 local terms energy: -298.802556 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -84.333 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1080.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.037830 (E_RNA) where: Base-Base interactions energy: -637.643 where: short stacking energy: -277.369 Base-Backbone interact. energy: -0.547 local terms energy: -285.847884 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1027.204716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.204716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.604716 (E_RNA) where: Base-Base interactions energy: -604.130 where: short stacking energy: -251.820 Base-Backbone interact. energy: -1.346 local terms energy: -265.128134 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: -156.600 (S_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: -1046.348136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.348136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.948136 (E_RNA) where: Base-Base interactions energy: -627.955 where: short stacking energy: -268.861 Base-Backbone interact. energy: -0.811 local terms energy: -259.182316 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -983.598770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.598770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.198770 (E_RNA) where: Base-Base interactions energy: -576.202 where: short stacking energy: -244.939 Base-Backbone interact. energy: -1.125 local terms energy: -274.871921 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -916.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.700525 (E_RNA) where: Base-Base interactions energy: -538.001 where: short stacking energy: -209.143 Base-Backbone interact. energy: -0.866 local terms energy: -220.833314 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -906.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.642406 (E_RNA) where: Base-Base interactions energy: -543.231 where: short stacking energy: -222.491 Base-Backbone interact. energy: -0.861 local terms energy: -205.550683 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -863.617319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.617319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.817319 (E_RNA) where: Base-Base interactions energy: -492.865 where: short stacking energy: -189.916 Base-Backbone interact. energy: -1.055 local terms energy: -214.897407 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -822.674150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.674150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.074150 (E_RNA) where: Base-Base interactions energy: -462.823 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.658 local terms energy: -202.593231 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1130.755782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.755782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.355782 (E_RNA) where: Base-Base interactions energy: -675.153 where: short stacking energy: -283.078 Base-Backbone interact. energy: -1.269 local terms energy: -295.933827 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -78.477 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1098.317903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.317903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.917903 (E_RNA) where: Base-Base interactions energy: -662.065 where: short stacking energy: -284.298 Base-Backbone interact. energy: -0.761 local terms energy: -295.091634 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1081.482154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.482154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.882154 (E_RNA) where: Base-Base interactions energy: -640.502 where: short stacking energy: -271.774 Base-Backbone interact. energy: -1.269 local terms energy: -283.110386 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1009.955212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.955212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.755212 (E_RNA) where: Base-Base interactions energy: -593.204 where: short stacking energy: -243.573 Base-Backbone interact. energy: -0.588 local terms energy: -264.963432 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1058.654127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.654127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.254127 (E_RNA) where: Base-Base interactions energy: -636.290 where: short stacking energy: -256.795 Base-Backbone interact. energy: 0.685 local terms energy: -264.649017 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1040.177073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.177073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.377073 (E_RNA) where: Base-Base interactions energy: -636.314 where: short stacking energy: -276.548 Base-Backbone interact. energy: 4.556 local terms energy: -271.619146 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -81.521 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -935.516909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.516909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.716909 (E_RNA) where: Base-Base interactions energy: -530.443 where: short stacking energy: -206.487 Base-Backbone interact. energy: 1.811 local terms energy: -252.084424 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -895.280484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.280484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.880484 (E_RNA) where: Base-Base interactions energy: -507.079 where: short stacking energy: -195.992 Base-Backbone interact. energy: 1.385 local terms energy: -231.186872 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -849.525006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.525006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.925006 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -198.092 Base-Backbone interact. energy: -0.987 local terms energy: -201.157089 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -849.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.911086 (E_RNA) where: Base-Base interactions energy: -489.420 where: short stacking energy: -190.983 Base-Backbone interact. energy: 1.213 local terms energy: -208.704198 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1099.950854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.950854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.550854 (E_RNA) where: Base-Base interactions energy: -652.556 where: short stacking energy: -273.467 Base-Backbone interact. energy: -0.954 local terms energy: -288.040381 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1091.729402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.729402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.129402 (E_RNA) where: Base-Base interactions energy: -642.903 where: short stacking energy: -282.738 Base-Backbone interact. energy: -1.255 local terms energy: -290.971078 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1068.369398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.169398 (E_RNA) where: Base-Base interactions energy: -637.170 where: short stacking energy: -261.809 Base-Backbone interact. energy: -0.811 local terms energy: -288.188518 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -83.716 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1074.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.248859 (E_RNA) where: Base-Base interactions energy: -648.785 where: short stacking energy: -266.952 Base-Backbone interact. energy: -0.361 local terms energy: -270.102369 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -994.536633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.536633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.536633 (E_RNA) where: Base-Base interactions energy: -590.737 where: short stacking energy: -265.343 Base-Backbone interact. energy: -0.827 local terms energy: -249.973117 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1008.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.619172 (E_RNA) where: Base-Base interactions energy: -599.944 where: short stacking energy: -251.353 Base-Backbone interact. energy: -0.103 local terms energy: -275.572583 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -903.774298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.774298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.174298 (E_RNA) where: Base-Base interactions energy: -524.586 where: short stacking energy: -208.160 Base-Backbone interact. energy: 2.336 local terms energy: -224.924325 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -874.894129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.894129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.494129 (E_RNA) where: Base-Base interactions energy: -500.581 where: short stacking energy: -195.918 Base-Backbone interact. energy: -1.399 local terms energy: -214.514764 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -851.962902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.962902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.362902 (E_RNA) where: Base-Base interactions energy: -495.422 where: short stacking energy: -200.698 Base-Backbone interact. energy: -1.385 local terms energy: -198.555898 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -828.806268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.806268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.006268 (E_RNA) where: Base-Base interactions energy: -470.383 where: short stacking energy: -192.430 Base-Backbone interact. energy: 0.586 local terms energy: -204.208952 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1102.590180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.590180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.190180 (E_RNA) where: Base-Base interactions energy: -648.997 where: short stacking energy: -269.144 Base-Backbone interact. energy: 0.348 local terms energy: -295.541344 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1086.153967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.153967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.753967 (E_RNA) where: Base-Base interactions energy: -628.854 where: short stacking energy: -270.854 Base-Backbone interact. energy: -0.481 local terms energy: -298.419060 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1084.855602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.855602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.455602 (E_RNA) where: Base-Base interactions energy: -657.931 where: short stacking energy: -287.004 Base-Backbone interact. energy: -1.353 local terms energy: -285.171029 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -83.809 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1060.358672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.358672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.558672 (E_RNA) where: Base-Base interactions energy: -631.856 where: short stacking energy: -254.685 Base-Backbone interact. energy: -0.885 local terms energy: -272.816884 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1017.951309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.951309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.951309 (E_RNA) where: Base-Base interactions energy: -609.290 where: short stacking energy: -257.885 Base-Backbone interact. energy: -0.870 local terms energy: -272.790604 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -964.155937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.155937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.355937 (E_RNA) where: Base-Base interactions energy: -553.354 where: short stacking energy: -224.058 Base-Backbone interact. energy: 1.107 local terms energy: -257.109531 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -920.219917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.219917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.619917 (E_RNA) where: Base-Base interactions energy: -511.841 where: short stacking energy: -208.417 Base-Backbone interact. energy: -0.745 local terms energy: -251.033356 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -880.335257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.335257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.335257 (E_RNA) where: Base-Base interactions energy: -499.437 where: short stacking energy: -199.675 Base-Backbone interact. energy: -1.916 local terms energy: -225.982693 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -892.741663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.741663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.341663 (E_RNA) where: Base-Base interactions energy: -529.012 where: short stacking energy: -219.881 Base-Backbone interact. energy: 0.926 local terms energy: -206.255746 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: -158.400 (S_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: 104 Temperature: 1.350000 Total energy: -824.970283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.970283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.170283 (E_RNA) where: Base-Base interactions energy: -453.956 where: short stacking energy: -177.117 Base-Backbone interact. energy: 0.794 local terms energy: -217.008372 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1110.207911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.207911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.607911 (E_RNA) where: Base-Base interactions energy: -670.361 where: short stacking energy: -273.701 Base-Backbone interact. energy: -0.606 local terms energy: -282.640751 where: bonds (distance) C4'-P energy: -57.147 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1098.384482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.784482 (E_RNA) where: Base-Base interactions energy: -686.086 where: short stacking energy: -297.949 Base-Backbone interact. energy: 1.288 local terms energy: -274.986519 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1072.438753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.438753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.638753 (E_RNA) where: Base-Base interactions energy: -633.649 where: short stacking energy: -257.501 Base-Backbone interact. energy: -0.412 local terms energy: -283.577141 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1065.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.065238 (E_RNA) where: Base-Base interactions energy: -643.770 where: short stacking energy: -280.438 Base-Backbone interact. energy: -0.685 local terms energy: -284.610251 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -85.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1018.227919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.227919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.627919 (E_RNA) where: Base-Base interactions energy: -614.131 where: short stacking energy: -238.671 Base-Backbone interact. energy: -0.469 local terms energy: -247.028418 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -963.049163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.049163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.049163 (E_RNA) where: Base-Base interactions energy: -563.713 where: short stacking energy: -217.403 Base-Backbone interact. energy: 1.517 local terms energy: -247.852402 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -63.646 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -945.006565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.006565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.606565 (E_RNA) where: Base-Base interactions energy: -534.669 where: short stacking energy: -224.339 Base-Backbone interact. energy: -0.281 local terms energy: -251.656502 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -850.871038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.871038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.871038 (E_RNA) where: Base-Base interactions energy: -494.018 where: short stacking energy: -218.561 Base-Backbone interact. energy: 2.471 local terms energy: -206.324325 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -849.874872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.874872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.674872 (E_RNA) where: Base-Base interactions energy: -455.384 where: short stacking energy: -189.933 Base-Backbone interact. energy: -2.234 local terms energy: -241.056678 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -831.424285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.424285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.224285 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -176.024 Base-Backbone interact. energy: -1.939 local terms energy: -209.401223 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1113.809516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.809516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.809516 (E_RNA) where: Base-Base interactions energy: -674.901 where: short stacking energy: -289.290 Base-Backbone interact. energy: -0.294 local terms energy: -303.614117 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -83.849 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1084.147081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.147081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.747081 (E_RNA) where: Base-Base interactions energy: -660.545 where: short stacking energy: -264.122 Base-Backbone interact. energy: -1.110 local terms energy: -264.092515 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -66.701 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1082.486545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.486545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.686545 (E_RNA) where: Base-Base interactions energy: -648.134 where: short stacking energy: -267.887 Base-Backbone interact. energy: 1.098 local terms energy: -280.650715 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -74.830 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1069.408061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.408061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.208061 (E_RNA) where: Base-Base interactions energy: -673.262 where: short stacking energy: -287.885 Base-Backbone interact. energy: -0.043 local terms energy: -262.902481 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1018.624485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.624485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.624485 (E_RNA) where: Base-Base interactions energy: -608.181 where: short stacking energy: -235.448 Base-Backbone interact. energy: -0.629 local terms energy: -256.814391 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -958.740178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.740178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.140178 (E_RNA) where: Base-Base interactions energy: -566.620 where: short stacking energy: -222.974 Base-Backbone interact. energy: -0.419 local terms energy: -235.101190 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -900.340258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.340258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.740258 (E_RNA) where: Base-Base interactions energy: -505.712 where: short stacking energy: -210.599 Base-Backbone interact. energy: -0.578 local terms energy: -237.450253 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -895.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.656023 (E_RNA) where: Base-Base interactions energy: -527.933 where: short stacking energy: -215.752 Base-Backbone interact. energy: 0.104 local terms energy: -214.827418 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -863.931360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.931360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.331360 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -185.580 Base-Backbone interact. energy: 2.294 local terms energy: -240.791744 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -878.211038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.211038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.211038 (E_RNA) where: Base-Base interactions energy: -497.265 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.355 local terms energy: -227.590184 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1105.917232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.917232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.517232 (E_RNA) where: Base-Base interactions energy: -676.866 where: short stacking energy: -285.959 Base-Backbone interact. energy: -0.898 local terms energy: -287.753633 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1076.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.007523 (E_RNA) where: Base-Base interactions energy: -644.188 where: short stacking energy: -264.954 Base-Backbone interact. energy: -0.557 local terms energy: -275.262520 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1059.786440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.786440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.786440 (E_RNA) where: Base-Base interactions energy: -625.390 where: short stacking energy: -259.842 Base-Backbone interact. energy: 0.983 local terms energy: -282.380276 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -153.000 (S_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: 107 Temperature: 1.050000 Total energy: -1092.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.703478 (E_RNA) where: Base-Base interactions energy: -681.432 where: short stacking energy: -287.239 Base-Backbone interact. energy: -0.040 local terms energy: -276.231160 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1003.157857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.157857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.757857 (E_RNA) where: Base-Base interactions energy: -591.895 where: short stacking energy: -230.469 Base-Backbone interact. energy: -1.881 local terms energy: -250.982313 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: -158.400 (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: 107 Temperature: 1.150000 Total energy: -948.275878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.275878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.075878 (E_RNA) where: Base-Base interactions energy: -542.329 where: short stacking energy: -224.497 Base-Backbone interact. energy: -0.851 local terms energy: -253.895813 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -945.215427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.215427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.215427 (E_RNA) where: Base-Base interactions energy: -558.341 where: short stacking energy: -241.371 Base-Backbone interact. energy: -0.608 local terms energy: -233.266246 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -883.326444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.326444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.526444 (E_RNA) where: Base-Base interactions energy: -505.509 where: short stacking energy: -205.407 Base-Backbone interact. energy: 2.334 local terms energy: -225.351037 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -853.587469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.587469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.987469 (E_RNA) where: Base-Base interactions energy: -483.943 where: short stacking energy: -190.575 Base-Backbone interact. energy: 1.379 local terms energy: -214.423283 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -838.246696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.246696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.446696 (E_RNA) where: Base-Base interactions energy: -470.095 where: short stacking energy: -192.779 Base-Backbone interact. energy: -0.777 local terms energy: -212.574238 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1120.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.524038 (E_RNA) where: Base-Base interactions energy: -681.213 where: short stacking energy: -290.786 Base-Backbone interact. energy: -0.257 local terms energy: -299.053934 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1097.506293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.506293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.106293 (E_RNA) where: Base-Base interactions energy: -652.518 where: short stacking energy: -282.411 Base-Backbone interact. energy: 2.724 local terms energy: -289.312823 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1093.295266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.295266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.095266 (E_RNA) where: Base-Base interactions energy: -664.403 where: short stacking energy: -275.064 Base-Backbone interact. energy: -1.275 local terms energy: -294.416832 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: -133.200 (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: 108 Temperature: 1.050000 Total energy: -1049.994533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.994533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.794533 (E_RNA) where: Base-Base interactions energy: -617.032 where: short stacking energy: -265.435 Base-Backbone interact. energy: -0.449 local terms energy: -281.313444 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1010.391186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.391186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.991186 (E_RNA) where: Base-Base interactions energy: -578.518 where: short stacking energy: -240.481 Base-Backbone interact. energy: -0.010 local terms energy: -273.463317 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: -158.400 (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: 108 Temperature: 1.150000 Total energy: -930.345145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.345145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.545145 (E_RNA) where: Base-Base interactions energy: -531.143 where: short stacking energy: -225.587 Base-Backbone interact. energy: -2.156 local terms energy: -242.246332 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -910.076133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.076133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.476133 (E_RNA) where: Base-Base interactions energy: -522.909 where: short stacking energy: -225.682 Base-Backbone interact. energy: 2.731 local terms energy: -233.298885 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -889.841172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.841172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.041172 (E_RNA) where: Base-Base interactions energy: -525.980 where: short stacking energy: -226.631 Base-Backbone interact. energy: -0.784 local terms energy: -208.277030 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -873.277026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.277026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.677026 (E_RNA) where: Base-Base interactions energy: -487.841 where: short stacking energy: -184.172 Base-Backbone interact. energy: -1.571 local terms energy: -227.264750 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -821.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.299106 (E_RNA) where: Base-Base interactions energy: -462.204 where: short stacking energy: -192.845 Base-Backbone interact. energy: 1.068 local terms energy: -207.162792 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1138.371334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.371334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.771334 (E_RNA) where: Base-Base interactions energy: -697.351 where: short stacking energy: -291.707 Base-Backbone interact. energy: -1.268 local terms energy: -301.153281 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -88.301 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1117.833788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.833788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.033788 (E_RNA) where: Base-Base interactions energy: -678.497 where: short stacking energy: -288.132 Base-Backbone interact. energy: -0.202 local terms energy: -302.334780 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -90.718 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1071.198773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.798773 (E_RNA) where: Base-Base interactions energy: -631.120 where: short stacking energy: -262.033 Base-Backbone interact. energy: -0.386 local terms energy: -281.292490 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -69.450 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1069.240471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.240471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.640471 (E_RNA) where: Base-Base interactions energy: -650.301 where: short stacking energy: -274.738 Base-Backbone interact. energy: -0.617 local terms energy: -261.721902 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1037.441730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.441730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.041730 (E_RNA) where: Base-Base interactions energy: -602.774 where: short stacking energy: -259.008 Base-Backbone interact. energy: -0.997 local terms energy: -275.271035 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: -158.400 (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: 109 Temperature: 1.150000 Total energy: -933.333149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.333149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.733149 (E_RNA) where: Base-Base interactions energy: -531.195 where: short stacking energy: -207.351 Base-Backbone interact. energy: -0.321 local terms energy: -245.217335 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: -156.600 (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: 109 Temperature: 1.200000 Total energy: -909.402182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.402182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.602182 (E_RNA) where: Base-Base interactions energy: -522.821 where: short stacking energy: -209.785 Base-Backbone interact. energy: -0.294 local terms energy: -231.487412 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -874.943567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.943567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.943567 (E_RNA) where: Base-Base interactions energy: -488.344 where: short stacking energy: -201.834 Base-Backbone interact. energy: 5.443 local terms energy: -239.042500 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -868.835539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.835539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.035539 (E_RNA) where: Base-Base interactions energy: -506.747 where: short stacking energy: -201.420 Base-Backbone interact. energy: 4.093 local terms energy: -211.381811 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -811.745865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.345865 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -180.106 Base-Backbone interact. energy: -0.525 local terms energy: -224.397096 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1142.846630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.846630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.246630 (E_RNA) where: Base-Base interactions energy: -695.720 where: short stacking energy: -311.187 Base-Backbone interact. energy: -0.643 local terms energy: -307.883686 where: bonds (distance) C4'-P energy: -55.710 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -88.352 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1120.633773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.633773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.633773 (E_RNA) where: Base-Base interactions energy: -685.392 where: short stacking energy: -284.814 Base-Backbone interact. energy: -0.080 local terms energy: -300.161710 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -95.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1050.401452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.401452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.601452 (E_RNA) where: Base-Base interactions energy: -618.485 where: short stacking energy: -270.965 Base-Backbone interact. energy: 3.919 local terms energy: -281.035285 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1058.711527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.711527 (E_RNA) where: Base-Base interactions energy: -633.928 where: short stacking energy: -255.926 Base-Backbone interact. energy: 1.362 local terms energy: -273.145692 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1029.039553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.039553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.639553 (E_RNA) where: Base-Base interactions energy: -611.335 where: short stacking energy: -267.797 Base-Backbone interact. energy: -0.459 local terms energy: -258.845263 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: -158.400 (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: 110 Temperature: 1.150000 Total energy: -959.068798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.268798 (E_RNA) where: Base-Base interactions energy: -549.038 where: short stacking energy: -230.507 Base-Backbone interact. energy: -1.003 local terms energy: -254.227235 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -920.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.847461 (E_RNA) where: Base-Base interactions energy: -521.252 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.200 local terms energy: -247.394938 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -879.489790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.489790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.889790 (E_RNA) where: Base-Base interactions energy: -513.217 where: short stacking energy: -211.180 Base-Backbone interact. energy: -0.447 local terms energy: -209.225513 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: -156.600 (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: 110 Temperature: 1.300000 Total energy: -843.202704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.202704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.802704 (E_RNA) where: Base-Base interactions energy: -451.003 where: short stacking energy: -186.246 Base-Backbone interact. energy: -0.580 local terms energy: -233.219994 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: -158.400 (S_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: 110 Temperature: 1.350000 Total energy: -849.828578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.428578 (E_RNA) where: Base-Base interactions energy: -504.118 where: short stacking energy: -209.611 Base-Backbone interact. energy: 0.994 local terms energy: -197.304202 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1122.907561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.907561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.107561 (E_RNA) where: Base-Base interactions energy: -694.921 where: short stacking energy: -294.990 Base-Backbone interact. energy: -0.950 local terms energy: -290.236676 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -88.181 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1099.638971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.638971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.638971 (E_RNA) where: Base-Base interactions energy: -667.783 where: short stacking energy: -270.146 Base-Backbone interact. energy: 0.453 local terms energy: -297.309030 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1076.995624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.995624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.595624 (E_RNA) where: Base-Base interactions energy: -636.273 where: short stacking energy: -281.695 Base-Backbone interact. energy: -0.173 local terms energy: -282.149780 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -76.644 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1068.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.142824 (E_RNA) where: Base-Base interactions energy: -616.558 where: short stacking energy: -258.048 Base-Backbone interact. energy: -0.857 local terms energy: -292.728025 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1016.488148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.488148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.888148 (E_RNA) where: Base-Base interactions energy: -603.866 where: short stacking energy: -250.433 Base-Backbone interact. energy: 0.490 local terms energy: -256.511548 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -933.904037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.904037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.104037 (E_RNA) where: Base-Base interactions energy: -532.302 where: short stacking energy: -212.674 Base-Backbone interact. energy: 1.991 local terms energy: -248.793235 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -927.422046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.422046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.622046 (E_RNA) where: Base-Base interactions energy: -529.170 where: short stacking energy: -224.790 Base-Backbone interact. energy: -0.434 local terms energy: -243.017676 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -856.757859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.757859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.757859 (E_RNA) where: Base-Base interactions energy: -498.416 where: short stacking energy: -195.628 Base-Backbone interact. energy: -0.954 local terms energy: -204.388360 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -853.059056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.059056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.259056 (E_RNA) where: Base-Base interactions energy: -498.044 where: short stacking energy: -199.785 Base-Backbone interact. energy: -1.187 local terms energy: -199.027696 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -875.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.132972 (E_RNA) where: Base-Base interactions energy: -499.040 where: short stacking energy: -186.819 Base-Backbone interact. energy: -0.884 local terms energy: -224.208977 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1142.356361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.356361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.156361 (E_RNA) where: Base-Base interactions energy: -696.593 where: short stacking energy: -299.597 Base-Backbone interact. energy: -1.205 local terms energy: -302.357773 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -83.599 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1129.381917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.381917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.581917 (E_RNA) where: Base-Base interactions energy: -698.135 where: short stacking energy: -289.336 Base-Backbone interact. energy: -0.411 local terms energy: -294.035752 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1086.104431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.104431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.504431 (E_RNA) where: Base-Base interactions energy: -641.691 where: short stacking energy: -278.913 Base-Backbone interact. energy: 3.178 local terms energy: -290.991940 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1064.915287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.915287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.315287 (E_RNA) where: Base-Base interactions energy: -633.509 where: short stacking energy: -249.649 Base-Backbone interact. energy: -3.189 local terms energy: -271.617180 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -998.434969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.434969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.434969 (E_RNA) where: Base-Base interactions energy: -591.604 where: short stacking energy: -248.330 Base-Backbone interact. energy: 0.822 local terms energy: -254.652971 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -69.526 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -950.821898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.821898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.221898 (E_RNA) where: Base-Base interactions energy: -531.753 where: short stacking energy: -223.771 Base-Backbone interact. energy: 3.296 local terms energy: -265.764561 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -156.600 (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: 112 Temperature: 1.200000 Total energy: -884.453462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.453462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.853462 (E_RNA) where: Base-Base interactions energy: -515.049 where: short stacking energy: -216.715 Base-Backbone interact. energy: -1.850 local terms energy: -210.954491 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -921.139145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.139145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.939145 (E_RNA) where: Base-Base interactions energy: -509.609 where: short stacking energy: -225.569 Base-Backbone interact. energy: -1.389 local terms energy: -258.941604 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -863.278632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.278632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.878632 (E_RNA) where: Base-Base interactions energy: -489.993 where: short stacking energy: -181.914 Base-Backbone interact. energy: 0.939 local terms energy: -215.825295 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: -158.400 (S_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: -843.047962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.047962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.447962 (E_RNA) where: Base-Base interactions energy: -487.292 where: short stacking energy: -202.245 Base-Backbone interact. energy: 2.106 local terms energy: -201.261863 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1126.575245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.575245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.975245 (E_RNA) where: Base-Base interactions energy: -698.225 where: short stacking energy: -298.679 Base-Backbone interact. energy: -2.182 local terms energy: -287.568292 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -81.048 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1122.584398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.584398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.784398 (E_RNA) where: Base-Base interactions energy: -688.341 where: short stacking energy: -296.298 Base-Backbone interact. energy: -0.474 local terms energy: -296.969193 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -93.907 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1083.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.176151 (E_RNA) where: Base-Base interactions energy: -630.901 where: short stacking energy: -278.307 Base-Backbone interact. energy: -1.470 local terms energy: -294.804533 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1066.601938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.601938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.001938 (E_RNA) where: Base-Base interactions energy: -634.056 where: short stacking energy: -261.925 Base-Backbone interact. energy: -0.292 local terms energy: -275.654653 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: -156.600 (S_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: 113 Temperature: 1.100000 Total energy: -999.384876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.384876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.984876 (E_RNA) where: Base-Base interactions energy: -582.447 where: short stacking energy: -254.208 Base-Backbone interact. energy: -2.552 local terms energy: -255.985467 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: -158.400 (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: 113 Temperature: 1.150000 Total energy: -961.729714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.729714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.729714 (E_RNA) where: Base-Base interactions energy: -565.707 where: short stacking energy: -241.583 Base-Backbone interact. energy: -1.088 local terms energy: -241.935064 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -873.198063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.198063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.198063 (E_RNA) where: Base-Base interactions energy: -509.965 where: short stacking energy: -210.871 Base-Backbone interact. energy: 1.495 local terms energy: -211.727642 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -903.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.771552 (E_RNA) where: Base-Base interactions energy: -521.398 where: short stacking energy: -216.732 Base-Backbone interact. energy: -0.983 local terms energy: -228.390629 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -838.850319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.850319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.250319 (E_RNA) where: Base-Base interactions energy: -485.065 where: short stacking energy: -188.321 Base-Backbone interact. energy: -1.688 local terms energy: -195.497391 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -857.106282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.306282 (E_RNA) where: Base-Base interactions energy: -484.500 where: short stacking energy: -171.436 Base-Backbone interact. energy: -1.239 local terms energy: -216.567604 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -154.800 (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: 114 Temperature: 0.900000 Total energy: -1148.520344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.520344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.520344 (E_RNA) where: Base-Base interactions energy: -705.497 where: short stacking energy: -299.026 Base-Backbone interact. energy: -0.387 local terms energy: -307.636609 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -92.164 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1128.916441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.916441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.316441 (E_RNA) where: Base-Base interactions energy: -696.440 where: short stacking energy: -297.856 Base-Backbone interact. energy: -0.373 local terms energy: -293.503763 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1058.033732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.033732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.433732 (E_RNA) where: Base-Base interactions energy: -629.331 where: short stacking energy: -269.897 Base-Backbone interact. energy: -0.227 local terms energy: -271.874864 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -78.728 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1070.222760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.222760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.622760 (E_RNA) where: Base-Base interactions energy: -632.335 where: short stacking energy: -258.521 Base-Backbone interact. energy: -0.359 local terms energy: -280.928115 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1000.209149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.209149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.409149 (E_RNA) where: Base-Base interactions energy: -575.429 where: short stacking energy: -233.423 Base-Backbone interact. energy: 1.514 local terms energy: -271.494375 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: -154.800 (S_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: 114 Temperature: 1.150000 Total energy: -993.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.846984 (E_RNA) where: Base-Base interactions energy: -575.852 where: short stacking energy: -229.818 Base-Backbone interact. energy: -1.120 local terms energy: -264.874783 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -939.081375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.081375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.281375 (E_RNA) where: Base-Base interactions energy: -550.520 where: short stacking energy: -230.452 Base-Backbone interact. energy: -0.491 local terms energy: -233.271019 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -863.713240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.713240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113240 (E_RNA) where: Base-Base interactions energy: -475.876 where: short stacking energy: -188.610 Base-Backbone interact. energy: 0.101 local terms energy: -231.338728 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -837.905479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.905479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.505479 (E_RNA) where: Base-Base interactions energy: -485.129 where: short stacking energy: -192.457 Base-Backbone interact. energy: -0.624 local terms energy: -193.751755 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: -158.400 (S_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: -863.372751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.372751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.972751 (E_RNA) where: Base-Base interactions energy: -503.805 where: short stacking energy: -213.683 Base-Backbone interact. energy: -1.593 local terms energy: -199.573974 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1132.195183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.195183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.395183 (E_RNA) where: Base-Base interactions energy: -684.113 where: short stacking energy: -288.542 Base-Backbone interact. energy: -0.275 local terms energy: -311.007227 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -91.459 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1133.764878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.764878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.364878 (E_RNA) where: Base-Base interactions energy: -694.252 where: short stacking energy: -292.638 Base-Backbone interact. energy: -0.447 local terms energy: -298.666075 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1044.469920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.469920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.069920 (E_RNA) where: Base-Base interactions energy: -621.724 where: short stacking energy: -279.394 Base-Backbone interact. energy: 1.201 local terms energy: -265.547434 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1065.610236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.610236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.610236 (E_RNA) where: Base-Base interactions energy: -635.727 where: short stacking energy: -254.859 Base-Backbone interact. energy: -1.038 local terms energy: -275.845582 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -988.296378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.296378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.896378 (E_RNA) where: Base-Base interactions energy: -560.814 where: short stacking energy: -242.349 Base-Backbone interact. energy: -0.936 local terms energy: -268.146656 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: -158.400 (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: 115 Temperature: 1.150000 Total energy: -965.728653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.728653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.328653 (E_RNA) where: Base-Base interactions energy: -576.758 where: short stacking energy: -232.908 Base-Backbone interact. energy: -1.064 local terms energy: -229.506764 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -930.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.162698 (E_RNA) where: Base-Base interactions energy: -537.004 where: short stacking energy: -219.234 Base-Backbone interact. energy: -1.446 local terms energy: -235.713059 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -861.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.941500 (E_RNA) where: Base-Base interactions energy: -487.730 where: short stacking energy: -194.179 Base-Backbone interact. energy: -1.648 local terms energy: -213.563601 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -856.081171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.081171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.481171 (E_RNA) where: Base-Base interactions energy: -487.150 where: short stacking energy: -198.286 Base-Backbone interact. energy: -0.088 local terms energy: -212.242961 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -832.885471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.885471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.085471 (E_RNA) where: Base-Base interactions energy: -475.595 where: short stacking energy: -201.284 Base-Backbone interact. energy: 2.068 local terms energy: -204.558121 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: -154.800 (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: 116 Temperature: 0.900000 Total energy: -1137.058794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.058794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.258794 (E_RNA) where: Base-Base interactions energy: -697.694 where: short stacking energy: -302.249 Base-Backbone interact. energy: -0.083 local terms energy: -302.481573 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1133.511909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.511909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.711909 (E_RNA) where: Base-Base interactions energy: -705.697 where: short stacking energy: -295.511 Base-Backbone interact. energy: -1.241 local terms energy: -289.773905 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1085.900102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.900102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.300102 (E_RNA) where: Base-Base interactions energy: -647.076 where: short stacking energy: -267.923 Base-Backbone interact. energy: -0.957 local terms energy: -281.266505 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1010.885727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.885727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.085727 (E_RNA) where: Base-Base interactions energy: -580.516 where: short stacking energy: -249.399 Base-Backbone interact. energy: -1.325 local terms energy: -274.245103 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -958.649578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.649578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.649578 (E_RNA) where: Base-Base interactions energy: -557.813 where: short stacking energy: -230.420 Base-Backbone interact. energy: -0.825 local terms energy: -247.011872 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -975.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.618612 (E_RNA) where: Base-Base interactions energy: -568.660 where: short stacking energy: -238.316 Base-Backbone interact. energy: 1.107 local terms energy: -255.065260 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -939.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.460670 (E_RNA) where: Base-Base interactions energy: -556.234 where: short stacking energy: -228.053 Base-Backbone interact. energy: -1.611 local terms energy: -232.615693 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -873.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.712478 (E_RNA) where: Base-Base interactions energy: -488.916 where: short stacking energy: -197.264 Base-Backbone interact. energy: -0.679 local terms energy: -227.117112 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -896.509404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.509404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.309404 (E_RNA) where: Base-Base interactions energy: -512.767 where: short stacking energy: -211.185 Base-Backbone interact. energy: 5.275 local terms energy: -237.817371 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -819.931993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.931993 (E_RNA) where: Base-Base interactions energy: -453.787 where: short stacking energy: -179.182 Base-Backbone interact. energy: -2.461 local terms energy: -210.683593 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1144.228608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.428608 (E_RNA) where: Base-Base interactions energy: -692.095 where: short stacking energy: -298.043 Base-Backbone interact. energy: 5.947 local terms energy: -321.280740 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -98.059 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1092.765336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.765336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.165336 (E_RNA) where: Base-Base interactions energy: -667.077 where: short stacking energy: -286.387 Base-Backbone interact. energy: -0.899 local terms energy: -286.189037 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -77.166 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1075.388811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.388811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.988811 (E_RNA) where: Base-Base interactions energy: -639.503 where: short stacking energy: -258.260 Base-Backbone interact. energy: -1.128 local terms energy: -276.357659 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1051.875065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.875065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.875065 (E_RNA) where: Base-Base interactions energy: -616.646 where: short stacking energy: -271.519 Base-Backbone interact. energy: -0.417 local terms energy: -281.812622 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -954.813448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.813448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.813448 (E_RNA) where: Base-Base interactions energy: -550.510 where: short stacking energy: -231.229 Base-Backbone interact. energy: -0.757 local terms energy: -250.546659 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -975.322247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.322247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.522247 (E_RNA) where: Base-Base interactions energy: -568.104 where: short stacking energy: -248.075 Base-Backbone interact. energy: -1.892 local terms energy: -259.526094 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: -145.800 (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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -915.489735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.489735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.089735 (E_RNA) where: Base-Base interactions energy: -533.108 where: short stacking energy: -215.418 Base-Backbone interact. energy: -0.924 local terms energy: -223.058018 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -898.964126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.964126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.164126 (E_RNA) where: Base-Base interactions energy: -522.271 where: short stacking energy: -207.315 Base-Backbone interact. energy: -0.708 local terms energy: -221.184724 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -838.059387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.059387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.659387 (E_RNA) where: Base-Base interactions energy: -462.808 where: short stacking energy: -191.226 Base-Backbone interact. energy: -1.737 local terms energy: -224.115091 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -846.389517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.389517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.589517 (E_RNA) where: Base-Base interactions energy: -458.148 where: short stacking energy: -181.624 Base-Backbone interact. energy: -0.864 local terms energy: -232.576897 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: -154.800 (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: 118 Temperature: 0.900000 Total energy: -1144.310917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.310917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.510917 (E_RNA) where: Base-Base interactions energy: -697.463 where: short stacking energy: -295.688 Base-Backbone interact. energy: -1.043 local terms energy: -309.005313 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -94.229 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1104.722945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.722945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.322945 (E_RNA) where: Base-Base interactions energy: -684.758 where: short stacking energy: -278.873 Base-Backbone interact. energy: -1.243 local terms energy: -278.322420 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -84.927 Dist. restrs. and SS energy: -140.400 (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: 118 Temperature: 1.000000 Total energy: -1063.241851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.241851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.441851 (E_RNA) where: Base-Base interactions energy: -640.004 where: short stacking energy: -264.029 Base-Backbone interact. energy: -0.818 local terms energy: -267.619634 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1053.507457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.507457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.107457 (E_RNA) where: Base-Base interactions energy: -627.512 where: short stacking energy: -263.239 Base-Backbone interact. energy: 0.124 local terms energy: -267.719699 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -975.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.047798 (E_RNA) where: Base-Base interactions energy: -576.787 where: short stacking energy: -260.635 Base-Backbone interact. energy: -1.114 local terms energy: -241.147663 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -925.767766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.767766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.167766 (E_RNA) where: Base-Base interactions energy: -524.005 where: short stacking energy: -228.871 Base-Backbone interact. energy: 2.577 local terms energy: -247.739460 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -941.017124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.017124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.417124 (E_RNA) where: Base-Base interactions energy: -550.255 where: short stacking energy: -218.411 Base-Backbone interact. energy: -0.313 local terms energy: -233.849611 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -920.267741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.267741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.467741 (E_RNA) where: Base-Base interactions energy: -527.056 where: short stacking energy: -211.902 Base-Backbone interact. energy: 0.744 local terms energy: -239.155784 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -867.675375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.675375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.875375 (E_RNA) where: Base-Base interactions energy: -501.097 where: short stacking energy: -206.269 Base-Backbone interact. energy: 2.625 local terms energy: -214.403575 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -836.587835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.587835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.587835 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.889 local terms energy: -214.490163 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1149.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.694570 (E_RNA) where: Base-Base interactions energy: -711.723 where: short stacking energy: -309.055 Base-Backbone interact. energy: -0.292 local terms energy: -300.679983 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -91.465 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1084.465582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.465582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.065582 (E_RNA) where: Base-Base interactions energy: -650.347 where: short stacking energy: -270.070 Base-Backbone interact. energy: -0.629 local terms energy: -275.089611 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -74.250 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1114.650356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.650356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.250356 (E_RNA) where: Base-Base interactions energy: -682.180 where: short stacking energy: -288.314 Base-Backbone interact. energy: -0.739 local terms energy: -291.331318 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -86.737 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1040.051181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.051181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.051181 (E_RNA) where: Base-Base interactions energy: -635.128 where: short stacking energy: -279.518 Base-Backbone interact. energy: -0.853 local terms energy: -251.070681 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -79.502 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -992.045315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.045315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.645315 (E_RNA) where: Base-Base interactions energy: -580.935 where: short stacking energy: -240.638 Base-Backbone interact. energy: -1.765 local terms energy: -250.945963 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -954.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.158847 (E_RNA) where: Base-Base interactions energy: -545.212 where: short stacking energy: -223.851 Base-Backbone interact. energy: -0.608 local terms energy: -254.338544 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -932.461279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.461279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.861279 (E_RNA) where: Base-Base interactions energy: -527.680 where: short stacking energy: -229.004 Base-Backbone interact. energy: -0.822 local terms energy: -247.358577 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -859.699329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.699329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.099329 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -194.118 Base-Backbone interact. energy: 1.144 local terms energy: -229.240072 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -875.202809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.202809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.602809 (E_RNA) where: Base-Base interactions energy: -495.945 where: short stacking energy: -193.511 Base-Backbone interact. energy: -1.382 local terms energy: -221.275812 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -833.056123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.056123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.456123 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -190.390 Base-Backbone interact. energy: 0.788 local terms energy: -200.200537 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1140.405462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.405462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.405462 (E_RNA) where: Base-Base interactions energy: -698.795 where: short stacking energy: -297.132 Base-Backbone interact. energy: -1.127 local terms energy: -305.483305 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -92.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1089.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.904556 (E_RNA) where: Base-Base interactions energy: -654.141 where: short stacking energy: -266.232 Base-Backbone interact. energy: 0.009 local terms energy: -278.771816 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1097.242903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.242903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.642903 (E_RNA) where: Base-Base interactions energy: -689.790 where: short stacking energy: -280.563 Base-Backbone interact. energy: -1.528 local terms energy: -267.324537 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -83.034 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1043.906656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.906656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.506656 (E_RNA) where: Base-Base interactions energy: -614.979 where: short stacking energy: -257.466 Base-Backbone interact. energy: -0.176 local terms energy: -270.352241 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -61.704 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -994.874095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.874095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.274095 (E_RNA) where: Base-Base interactions energy: -574.659 where: short stacking energy: -248.145 Base-Backbone interact. energy: -0.157 local terms energy: -263.458209 where: bonds (distance) C4'-P energy: -59.046 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -992.865038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.065038 (E_RNA) where: Base-Base interactions energy: -584.000 where: short stacking energy: -227.151 Base-Backbone interact. energy: -0.488 local terms energy: -253.577065 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -929.182146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.182146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.582146 (E_RNA) where: Base-Base interactions energy: -554.609 where: short stacking energy: -217.058 Base-Backbone interact. energy: -0.759 local terms energy: -217.214653 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -831.620911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.620911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.820911 (E_RNA) where: Base-Base interactions energy: -470.926 where: short stacking energy: -183.143 Base-Backbone interact. energy: -0.927 local terms energy: -204.968094 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -863.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.286943 (E_RNA) where: Base-Base interactions energy: -472.957 where: short stacking energy: -172.576 Base-Backbone interact. energy: -1.849 local terms energy: -232.481502 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -857.436671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.436671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.636671 (E_RNA) where: Base-Base interactions energy: -493.243 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.147 local terms energy: -209.246891 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: -154.800 (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: 121 Temperature: 0.900000 Total energy: -1134.608554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.608554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.808554 (E_RNA) where: Base-Base interactions energy: -689.069 where: short stacking energy: -299.683 Base-Backbone interact. energy: -1.714 local terms energy: -307.026230 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1121.894918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.894918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.494918 (E_RNA) where: Base-Base interactions energy: -683.259 where: short stacking energy: -286.283 Base-Backbone interact. energy: -0.528 local terms energy: -297.707251 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: -140.400 (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: 121 Temperature: 1.000000 Total energy: -1057.889963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.889963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.089963 (E_RNA) where: Base-Base interactions energy: -627.186 where: short stacking energy: -249.818 Base-Backbone interact. energy: -1.410 local terms energy: -274.493929 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: -154.800 (S_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: 121 Temperature: 1.050000 Total energy: -1004.232428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.232428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.832428 (E_RNA) where: Base-Base interactions energy: -593.874 where: short stacking energy: -253.236 Base-Backbone interact. energy: -1.116 local terms energy: -250.842440 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1028.033015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.033015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.433015 (E_RNA) where: Base-Base interactions energy: -598.309 where: short stacking energy: -255.058 Base-Backbone interact. energy: -0.241 local terms energy: -272.883508 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1014.915165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.915165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.315165 (E_RNA) where: Base-Base interactions energy: -584.759 where: short stacking energy: -246.036 Base-Backbone interact. energy: -1.307 local terms energy: -272.248708 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -911.550614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.550614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.550614 (E_RNA) where: Base-Base interactions energy: -523.197 where: short stacking energy: -207.117 Base-Backbone interact. energy: -1.144 local terms energy: -234.210140 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -918.810655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.810655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.010655 (E_RNA) where: Base-Base interactions energy: -528.491 where: short stacking energy: -225.486 Base-Backbone interact. energy: -1.347 local terms energy: -234.172532 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -841.797027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.797027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.797027 (E_RNA) where: Base-Base interactions energy: -468.754 where: short stacking energy: -190.247 Base-Backbone interact. energy: -0.594 local terms energy: -219.449411 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -814.781249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.781249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.381249 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -187.304 Base-Backbone interact. energy: -1.291 local terms energy: -195.932027 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1142.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.121104 (E_RNA) where: Base-Base interactions energy: -696.096 where: short stacking energy: -310.947 Base-Backbone interact. energy: -0.087 local terms energy: -309.938435 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -93.813 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1115.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.433140 (E_RNA) where: Base-Base interactions energy: -681.892 where: short stacking energy: -284.337 Base-Backbone interact. energy: 0.460 local terms energy: -301.001054 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -86.566 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1090.215399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.215399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.615399 (E_RNA) where: Base-Base interactions energy: -664.063 where: short stacking energy: -265.212 Base-Backbone interact. energy: -1.985 local terms energy: -267.567820 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1017.022726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.022726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.422726 (E_RNA) where: Base-Base interactions energy: -576.299 where: short stacking energy: -253.057 Base-Backbone interact. energy: -0.322 local terms energy: -283.801326 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1013.320376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.320376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.920376 (E_RNA) where: Base-Base interactions energy: -593.939 where: short stacking energy: -253.427 Base-Backbone interact. energy: -0.406 local terms energy: -269.575979 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: -149.400 (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: 122 Temperature: 1.150000 Total energy: -987.798272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.798272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.198272 (E_RNA) where: Base-Base interactions energy: -577.801 where: short stacking energy: -228.145 Base-Backbone interact. energy: -0.998 local terms energy: -252.399153 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -913.736560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.736560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.336560 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -220.902 Base-Backbone interact. energy: 1.173 local terms energy: -221.613670 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -862.764609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.764609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.964609 (E_RNA) where: Base-Base interactions energy: -471.609 where: short stacking energy: -200.872 Base-Backbone interact. energy: -0.003 local terms energy: -236.352430 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -840.960630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.960630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.160630 (E_RNA) where: Base-Base interactions energy: -467.875 where: short stacking energy: -184.568 Base-Backbone interact. energy: -0.927 local terms energy: -217.358431 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -818.608970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.608970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.208970 (E_RNA) where: Base-Base interactions energy: -475.299 where: short stacking energy: -182.629 Base-Backbone interact. energy: -1.334 local terms energy: -192.575994 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1141.129255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.129255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.929255 (E_RNA) where: Base-Base interactions energy: -702.908 where: short stacking energy: -304.537 Base-Backbone interact. energy: -1.199 local terms energy: -303.821965 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -89.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1116.676571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.676571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.276571 (E_RNA) where: Base-Base interactions energy: -694.855 where: short stacking energy: -292.159 Base-Backbone interact. energy: -0.408 local terms energy: -263.013960 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1105.760286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.760286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.160286 (E_RNA) where: Base-Base interactions energy: -673.335 where: short stacking energy: -286.081 Base-Backbone interact. energy: 0.807 local terms energy: -294.632615 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1031.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.006026 (E_RNA) where: Base-Base interactions energy: -605.433 where: short stacking energy: -252.143 Base-Backbone interact. energy: 0.673 local terms energy: -270.246389 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. 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: -967.880396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.880396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.880396 (E_RNA) where: Base-Base interactions energy: -549.100 where: short stacking energy: -227.733 Base-Backbone interact. energy: -2.892 local terms energy: -262.888172 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -942.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.494423 (E_RNA) where: Base-Base interactions energy: -551.493 where: short stacking energy: -221.590 Base-Backbone interact. energy: -1.411 local terms energy: -231.590713 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -944.714995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.114995 (E_RNA) where: Base-Base interactions energy: -558.432 where: short stacking energy: -217.776 Base-Backbone interact. energy: -0.689 local terms energy: -228.993681 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -955.837380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.837380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.237380 (E_RNA) where: Base-Base interactions energy: -551.731 where: short stacking energy: -224.949 Base-Backbone interact. energy: -0.884 local terms energy: -246.622559 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -863.555603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.555603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.155603 (E_RNA) where: Base-Base interactions energy: -487.167 where: short stacking energy: -205.008 Base-Backbone interact. energy: -0.396 local terms energy: -226.592405 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: -149.400 (S_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: 123 Temperature: 1.350000 Total energy: -821.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.981576 (E_RNA) where: Base-Base interactions energy: -458.337 where: short stacking energy: -168.999 Base-Backbone interact. energy: -1.628 local terms energy: -207.016745 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: -154.800 (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: 124 Temperature: 0.900000 Total energy: -1141.181131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.181131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.381131 (E_RNA) where: Base-Base interactions energy: -684.252 where: short stacking energy: -302.627 Base-Backbone interact. energy: -1.154 local terms energy: -318.974446 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -90.770 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1104.728123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.728123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.328123 (E_RNA) where: Base-Base interactions energy: -664.087 where: short stacking energy: -276.632 Base-Backbone interact. energy: -0.565 local terms energy: -281.675815 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1082.198825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.198825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.598825 (E_RNA) where: Base-Base interactions energy: -654.668 where: short stacking energy: -293.707 Base-Backbone interact. energy: -1.488 local terms energy: -287.442371 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1048.562116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.562116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.962116 (E_RNA) where: Base-Base interactions energy: -609.821 where: short stacking energy: -269.498 Base-Backbone interact. energy: -0.081 local terms energy: -282.059684 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -969.847703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.847703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.047703 (E_RNA) where: Base-Base interactions energy: -565.610 where: short stacking energy: -233.885 Base-Backbone interact. energy: -0.507 local terms energy: -248.930376 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: -154.800 (S_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: 124 Temperature: 1.150000 Total energy: -943.645292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.645292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.245292 (E_RNA) where: Base-Base interactions energy: -563.391 where: short stacking energy: -220.046 Base-Backbone interact. energy: -1.491 local terms energy: -220.363759 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -955.046005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.046005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.646005 (E_RNA) where: Base-Base interactions energy: -563.317 where: short stacking energy: -230.471 Base-Backbone interact. energy: -1.277 local terms energy: -232.051485 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -899.532070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.532070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.932070 (E_RNA) where: Base-Base interactions energy: -508.357 where: short stacking energy: -212.972 Base-Backbone interact. energy: -0.205 local terms energy: -234.370414 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -865.903123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.903123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.303123 (E_RNA) where: Base-Base interactions energy: -507.921 where: short stacking energy: -204.259 Base-Backbone interact. energy: -0.331 local terms energy: -201.051743 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -851.961376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.961376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.161376 (E_RNA) where: Base-Base interactions energy: -488.449 where: short stacking energy: -185.923 Base-Backbone interact. energy: 1.318 local terms energy: -210.030335 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: -154.800 (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: 125 Temperature: 0.900000 Total energy: -1148.530989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.530989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.530989 (E_RNA) where: Base-Base interactions energy: -701.044 where: short stacking energy: -295.577 Base-Backbone interact. energy: 1.441 local terms energy: -313.928078 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1082.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.501181 (E_RNA) where: Base-Base interactions energy: -662.141 where: short stacking energy: -271.240 Base-Backbone interact. energy: -0.816 local terms energy: -262.544257 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1070.735309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.735309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.135309 (E_RNA) where: Base-Base interactions energy: -663.045 where: short stacking energy: -272.941 Base-Backbone interact. energy: -0.012 local terms energy: -269.077914 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1033.401228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.401228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.801228 (E_RNA) where: Base-Base interactions energy: -603.202 where: short stacking energy: -258.410 Base-Backbone interact. energy: -2.267 local terms energy: -271.332647 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -956.216306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.216306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.816306 (E_RNA) where: Base-Base interactions energy: -532.632 where: short stacking energy: -229.773 Base-Backbone interact. energy: -0.582 local terms energy: -264.602350 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: -158.400 (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: 125 Temperature: 1.150000 Total energy: -951.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.459462 (E_RNA) where: Base-Base interactions energy: -548.722 where: short stacking energy: -223.553 Base-Backbone interact. energy: -1.235 local terms energy: -244.501953 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -947.458012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.458012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.858012 (E_RNA) where: Base-Base interactions energy: -560.614 where: short stacking energy: -230.365 Base-Backbone interact. energy: 1.758 local terms energy: -232.001628 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -65.667 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -931.533587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.533587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.933587 (E_RNA) where: Base-Base interactions energy: -575.988 where: short stacking energy: -228.959 Base-Backbone interact. energy: -1.232 local terms energy: -197.713688 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -872.678977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.678977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.278977 (E_RNA) where: Base-Base interactions energy: -509.960 where: short stacking energy: -225.679 Base-Backbone interact. energy: 5.199 local terms energy: -218.518708 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: -149.400 (S_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: 125 Temperature: 1.350000 Total energy: -834.021688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.021688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.421688 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -195.048 Base-Backbone interact. energy: -0.833 local terms energy: -195.932823 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1145.877924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.877924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.477924 (E_RNA) where: Base-Base interactions energy: -716.889 where: short stacking energy: -303.918 Base-Backbone interact. energy: -0.329 local terms energy: -297.260079 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -90.986 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1091.337253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.337253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.737253 (E_RNA) where: Base-Base interactions energy: -658.041 where: short stacking energy: -269.137 Base-Backbone interact. energy: -1.611 local terms energy: -275.085035 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1077.157316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.157316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.957316 (E_RNA) where: Base-Base interactions energy: -661.354 where: short stacking energy: -277.165 Base-Backbone interact. energy: -0.447 local terms energy: -273.155706 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: -142.200 (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: 126 Temperature: 1.050000 Total energy: -1021.760237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.760237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.960237 (E_RNA) where: Base-Base interactions energy: -610.035 where: short stacking energy: -261.147 Base-Backbone interact. energy: -1.230 local terms energy: -255.695677 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -974.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.599193 (E_RNA) where: Base-Base interactions energy: -563.915 where: short stacking energy: -222.204 Base-Backbone interact. energy: 0.821 local terms energy: -254.504787 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -994.027029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.027029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.427029 (E_RNA) where: Base-Base interactions energy: -585.460 where: short stacking energy: -255.372 Base-Backbone interact. energy: -1.207 local terms energy: -250.759751 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: -156.600 (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: 126 Temperature: 1.200000 Total energy: -921.961887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.961887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.561887 (E_RNA) where: Base-Base interactions energy: -527.898 where: short stacking energy: -211.884 Base-Backbone interact. energy: -0.960 local terms energy: -234.704411 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: -158.400 (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: 126 Temperature: 1.250000 Total energy: -914.169921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.169921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.769921 (E_RNA) where: Base-Base interactions energy: -520.085 where: short stacking energy: -209.047 Base-Backbone interact. energy: 0.114 local terms energy: -235.798753 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -843.555242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.555242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.355242 (E_RNA) where: Base-Base interactions energy: -483.551 where: short stacking energy: -182.768 Base-Backbone interact. energy: 1.623 local terms energy: -210.426549 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -853.037838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.037838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.037838 (E_RNA) where: Base-Base interactions energy: -488.773 where: short stacking energy: -198.492 Base-Backbone interact. energy: 4.181 local terms energy: -215.445109 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1167.618110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.618110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.618110 (E_RNA) where: Base-Base interactions energy: -714.199 where: short stacking energy: -308.483 Base-Backbone interact. energy: -0.561 local terms energy: -317.858129 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -97.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1081.866452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.866452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.466452 (E_RNA) where: Base-Base interactions energy: -649.845 where: short stacking energy: -253.733 Base-Backbone interact. energy: 0.870 local terms energy: -274.491677 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1107.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.956243 (E_RNA) where: Base-Base interactions energy: -682.289 where: short stacking energy: -289.954 Base-Backbone interact. energy: -0.323 local terms energy: -288.344727 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -88.591 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1020.334311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.334311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.334311 (E_RNA) where: Base-Base interactions energy: -592.413 where: short stacking energy: -260.276 Base-Backbone interact. energy: -0.697 local terms energy: -274.224595 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -944.921581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.921581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.121581 (E_RNA) where: Base-Base interactions energy: -541.418 where: short stacking energy: -221.676 Base-Backbone interact. energy: 0.210 local terms energy: -248.914335 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: -154.800 (S_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: 127 Temperature: 1.150000 Total energy: -987.202819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.602819 (E_RNA) where: Base-Base interactions energy: -571.683 where: short stacking energy: -239.591 Base-Backbone interact. energy: -0.726 local terms energy: -258.194068 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -156.600 (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: 127 Temperature: 1.200000 Total energy: -945.357902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.357902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.957902 (E_RNA) where: Base-Base interactions energy: -546.697 where: short stacking energy: -217.699 Base-Backbone interact. energy: 2.130 local terms energy: -251.390617 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: -149.400 (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: 127 Temperature: 1.250000 Total energy: -902.546950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.546950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.946950 (E_RNA) where: Base-Base interactions energy: -508.910 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.395 local terms energy: -235.641288 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -859.520586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.520586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.720586 (E_RNA) where: Base-Base interactions energy: -506.528 where: short stacking energy: -206.412 Base-Backbone interact. energy: -1.558 local terms energy: -205.634538 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -850.814609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.814609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.614609 (E_RNA) where: Base-Base interactions energy: -485.899 where: short stacking energy: -199.930 Base-Backbone interact. energy: 1.546 local terms energy: -215.261610 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1146.413520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.413520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.413520 (E_RNA) where: Base-Base interactions energy: -705.054 where: short stacking energy: -300.807 Base-Backbone interact. energy: -0.007 local terms energy: -306.352728 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -87.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1113.759538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.759538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.159538 (E_RNA) where: Base-Base interactions energy: -673.473 where: short stacking energy: -263.946 Base-Backbone interact. energy: -0.519 local terms energy: -283.167287 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -68.592 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -70.292 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1093.361948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.361948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.961948 (E_RNA) where: Base-Base interactions energy: -664.237 where: short stacking energy: -279.150 Base-Backbone interact. energy: -1.755 local terms energy: -286.969403 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1024.372642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.372642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.372642 (E_RNA) where: Base-Base interactions energy: -607.013 where: short stacking energy: -243.544 Base-Backbone interact. energy: -0.523 local terms energy: -263.837145 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1037.451116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.451116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.051116 (E_RNA) where: Base-Base interactions energy: -604.891 where: short stacking energy: -259.876 Base-Backbone interact. energy: 0.459 local terms energy: -274.618481 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -956.083771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.083771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.083771 (E_RNA) where: Base-Base interactions energy: -551.243 where: short stacking energy: -240.032 Base-Backbone interact. energy: -0.393 local terms energy: -251.447408 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -907.162852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.162852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.562852 (E_RNA) where: Base-Base interactions energy: -523.087 where: short stacking energy: -210.555 Base-Backbone interact. energy: 1.161 local terms energy: -228.636937 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -921.852979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.852979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.252979 (E_RNA) where: Base-Base interactions energy: -528.689 where: short stacking energy: -211.477 Base-Backbone interact. energy: -1.193 local terms energy: -235.370790 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -858.426031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.826031 (E_RNA) where: Base-Base interactions energy: -496.963 where: short stacking energy: -199.393 Base-Backbone interact. energy: 0.380 local terms energy: -205.242740 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -820.029007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.029007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.629007 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -177.516 Base-Backbone interact. energy: -2.191 local terms energy: -187.639326 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1152.346913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.346913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.546913 (E_RNA) where: Base-Base interactions energy: -707.089 where: short stacking energy: -285.287 Base-Backbone interact. energy: -0.683 local terms energy: -307.774823 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -87.114 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1110.932004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.532004 (E_RNA) where: Base-Base interactions energy: -684.282 where: short stacking energy: -273.883 Base-Backbone interact. energy: -0.341 local terms energy: -267.908354 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1107.084501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.884501 (E_RNA) where: Base-Base interactions energy: -671.972 where: short stacking energy: -288.386 Base-Backbone interact. energy: -0.339 local terms energy: -292.573545 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -83.658 Dist. restrs. and SS energy: -142.200 (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: 129 Temperature: 1.050000 Total energy: -1060.033196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.033196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.433196 (E_RNA) where: Base-Base interactions energy: -635.756 where: short stacking energy: -268.368 Base-Backbone interact. energy: -0.549 local terms energy: -267.128641 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -156.600 (S_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: 129 Temperature: 1.100000 Total energy: -1033.141760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.141760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.741760 (E_RNA) where: Base-Base interactions energy: -614.437 where: short stacking energy: -265.089 Base-Backbone interact. energy: 0.833 local terms energy: -261.137453 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -67.160 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -975.789340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.789340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.189340 (E_RNA) where: Base-Base interactions energy: -576.908 where: short stacking energy: -244.458 Base-Backbone interact. energy: -0.630 local terms energy: -241.651180 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -925.388542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.388542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.788542 (E_RNA) where: Base-Base interactions energy: -528.849 where: short stacking energy: -214.787 Base-Backbone interact. energy: 0.638 local terms energy: -240.577564 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -915.489340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.489340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.489340 (E_RNA) where: Base-Base interactions energy: -537.395 where: short stacking energy: -209.695 Base-Backbone interact. energy: 3.156 local terms energy: -228.250819 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -824.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.377346 (E_RNA) where: Base-Base interactions energy: -464.432 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.878 local terms energy: -203.067832 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -821.893126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.893126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.493126 (E_RNA) where: Base-Base interactions energy: -468.294 where: short stacking energy: -177.181 Base-Backbone interact. energy: -1.094 local terms energy: -194.104969 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1144.277930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.277930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.277930 (E_RNA) where: Base-Base interactions energy: -702.553 where: short stacking energy: -293.317 Base-Backbone interact. energy: -0.319 local terms energy: -306.406323 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -88.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1109.581418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.581418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.181418 (E_RNA) where: Base-Base interactions energy: -684.909 where: short stacking energy: -276.192 Base-Backbone interact. energy: 1.848 local terms energy: -268.119996 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1071.979304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.979304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.379304 (E_RNA) where: Base-Base interactions energy: -631.557 where: short stacking energy: -262.553 Base-Backbone interact. energy: -0.585 local terms energy: -283.237683 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1085.109318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.109318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.909318 (E_RNA) where: Base-Base interactions energy: -661.405 where: short stacking energy: -285.775 Base-Backbone interact. energy: -0.735 local terms energy: -280.769747 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -142.200 (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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -998.911371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.911371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511371 (E_RNA) where: Base-Base interactions energy: -572.559 where: short stacking energy: -233.752 Base-Backbone interact. energy: -0.119 local terms energy: -267.833813 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -984.365017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.365017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.565017 (E_RNA) where: Base-Base interactions energy: -593.297 where: short stacking energy: -242.032 Base-Backbone interact. energy: -0.187 local terms energy: -236.081246 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -957.036362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.036362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.436362 (E_RNA) where: Base-Base interactions energy: -564.632 where: short stacking energy: -225.811 Base-Backbone interact. energy: 0.255 local terms energy: -236.059922 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -878.147113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.147113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.547113 (E_RNA) where: Base-Base interactions energy: -491.768 where: short stacking energy: -188.409 Base-Backbone interact. energy: -0.268 local terms energy: -229.510615 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -851.400455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.400455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.800455 (E_RNA) where: Base-Base interactions energy: -503.468 where: short stacking energy: -205.474 Base-Backbone interact. energy: 0.633 local terms energy: -191.965621 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -835.864782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.464782 (E_RNA) where: Base-Base interactions energy: -479.823 where: short stacking energy: -179.496 Base-Backbone interact. energy: -1.112 local terms energy: -196.529561 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1149.284222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.284222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.084222 (E_RNA) where: Base-Base interactions energy: -692.442 where: short stacking energy: -309.856 Base-Backbone interact. energy: -0.015 local terms energy: -323.627934 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -96.009 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1097.438777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.438777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.838777 (E_RNA) where: Base-Base interactions energy: -647.873 where: short stacking energy: -274.186 Base-Backbone interact. energy: -1.359 local terms energy: -291.607019 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1080.158521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.558521 (E_RNA) where: Base-Base interactions energy: -667.101 where: short stacking energy: -262.970 Base-Backbone interact. energy: -1.063 local terms energy: -255.394685 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1036.445702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.445702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.845702 (E_RNA) where: Base-Base interactions energy: -602.878 where: short stacking energy: -248.737 Base-Backbone interact. energy: -1.148 local terms energy: -275.820083 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1067.053973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.053973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.453973 (E_RNA) where: Base-Base interactions energy: -645.405 where: short stacking energy: -276.185 Base-Backbone interact. energy: -0.151 local terms energy: -282.898109 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -986.781919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.781919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.181919 (E_RNA) where: Base-Base interactions energy: -583.702 where: short stacking energy: -246.985 Base-Backbone interact. energy: -0.933 local terms energy: -245.547468 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: -156.600 (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: 131 Temperature: 1.200000 Total energy: -945.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.364158 (E_RNA) where: Base-Base interactions energy: -557.974 where: short stacking energy: -215.659 Base-Backbone interact. energy: -0.914 local terms energy: -237.476401 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -904.304442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.304442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.304442 (E_RNA) where: Base-Base interactions energy: -526.853 where: short stacking energy: -212.326 Base-Backbone interact. energy: -0.426 local terms energy: -224.025233 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -907.490983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.490983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.490983 (E_RNA) where: Base-Base interactions energy: -523.431 where: short stacking energy: -196.554 Base-Backbone interact. energy: -0.675 local terms energy: -230.384696 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -855.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.778311 (E_RNA) where: Base-Base interactions energy: -491.280 where: short stacking energy: -189.689 Base-Backbone interact. energy: 2.996 local terms energy: -214.493989 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1146.253779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.253779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.253779 (E_RNA) where: Base-Base interactions energy: -707.509 where: short stacking energy: -310.054 Base-Backbone interact. energy: -0.999 local terms energy: -302.745882 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -95.735 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1088.753315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.753315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.153315 (E_RNA) where: Base-Base interactions energy: -645.915 where: short stacking energy: -265.808 Base-Backbone interact. energy: 0.576 local terms energy: -286.814414 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1063.014374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.014374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.414374 (E_RNA) where: Base-Base interactions energy: -637.594 where: short stacking energy: -261.179 Base-Backbone interact. energy: -0.938 local terms energy: -267.882782 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1067.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.394032 (E_RNA) where: Base-Base interactions energy: -631.335 where: short stacking energy: -260.603 Base-Backbone interact. energy: -2.241 local terms energy: -278.817938 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1055.870437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.870437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.470437 (E_RNA) where: Base-Base interactions energy: -643.116 where: short stacking energy: -263.270 Base-Backbone interact. energy: -0.426 local terms energy: -271.928369 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1012.698979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.298979 (E_RNA) where: Base-Base interactions energy: -598.816 where: short stacking energy: -255.460 Base-Backbone interact. energy: 0.514 local terms energy: -255.997200 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -902.336050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.336050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.736050 (E_RNA) where: Base-Base interactions energy: -492.023 where: short stacking energy: -198.183 Base-Backbone interact. energy: 0.885 local terms energy: -254.598815 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -908.556921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.556921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.956921 (E_RNA) where: Base-Base interactions energy: -526.247 where: short stacking energy: -200.306 Base-Backbone interact. energy: -0.497 local terms energy: -225.213287 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -848.626554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.626554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.826554 (E_RNA) where: Base-Base interactions energy: -476.195 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.623 local terms energy: -217.008931 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -831.960733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.960733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.160733 (E_RNA) where: Base-Base interactions energy: -470.370 where: short stacking energy: -192.483 Base-Backbone interact. energy: 0.032 local terms energy: -206.822441 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: -154.800 (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: 133 Temperature: 0.900000 Total energy: -1141.307180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.307180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.307180 (E_RNA) where: Base-Base interactions energy: -692.164 where: short stacking energy: -293.740 Base-Backbone interact. energy: -0.928 local terms energy: -313.215223 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -89.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1091.766372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.766372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.166372 (E_RNA) where: Base-Base interactions energy: -644.438 where: short stacking energy: -278.149 Base-Backbone interact. energy: 0.004 local terms energy: -290.733055 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1060.777947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.777947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.177947 (E_RNA) where: Base-Base interactions energy: -618.663 where: short stacking energy: -268.734 Base-Backbone interact. energy: 1.490 local terms energy: -287.004968 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1069.271185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.271185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.671185 (E_RNA) where: Base-Base interactions energy: -648.919 where: short stacking energy: -264.669 Base-Backbone interact. energy: -0.668 local terms energy: -263.084874 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1029.934494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.934494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.134494 (E_RNA) where: Base-Base interactions energy: -635.639 where: short stacking energy: -254.555 Base-Backbone interact. energy: -0.386 local terms energy: -257.109614 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1003.146464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.146464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.146464 (E_RNA) where: Base-Base interactions energy: -582.861 where: short stacking energy: -230.940 Base-Backbone interact. energy: -1.066 local terms energy: -266.219775 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -908.947925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.547925 (E_RNA) where: Base-Base interactions energy: -538.517 where: short stacking energy: -211.208 Base-Backbone interact. energy: -1.068 local terms energy: -210.962813 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: -158.400 (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: 133 Temperature: 1.250000 Total energy: -866.008700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.008700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.208700 (E_RNA) where: Base-Base interactions energy: -516.242 where: short stacking energy: -212.494 Base-Backbone interact. energy: -0.302 local terms energy: -194.663964 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -888.273406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.273406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.673406 (E_RNA) where: Base-Base interactions energy: -500.592 where: short stacking energy: -205.764 Base-Backbone interact. energy: 3.458 local terms energy: -234.539142 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -812.936053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.936053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.136053 (E_RNA) where: Base-Base interactions energy: -475.655 where: short stacking energy: -190.168 Base-Backbone interact. energy: -0.816 local terms energy: -181.664896 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -154.800 (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: 134 Temperature: 0.900000 Total energy: -1149.458208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.458208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.458208 (E_RNA) where: Base-Base interactions energy: -707.098 where: short stacking energy: -304.356 Base-Backbone interact. energy: -1.023 local terms energy: -306.337601 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -93.592 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1099.623389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.623389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.223389 (E_RNA) where: Base-Base interactions energy: -661.227 where: short stacking energy: -274.534 Base-Backbone interact. energy: -0.894 local terms energy: -279.101867 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -68.979 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -81.319 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1049.236340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.236340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.436340 (E_RNA) where: Base-Base interactions energy: -622.042 where: short stacking energy: -266.751 Base-Backbone interact. energy: -0.219 local terms energy: -272.175055 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -69.141 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1074.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.727712 (E_RNA) where: Base-Base interactions energy: -638.523 where: short stacking energy: -280.401 Base-Backbone interact. energy: -0.638 local terms energy: -278.566482 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1035.053190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.053190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.053190 (E_RNA) where: Base-Base interactions energy: -610.540 where: short stacking energy: -254.707 Base-Backbone interact. energy: 0.169 local terms energy: -271.682520 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -73.197 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -989.475518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.475518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.875518 (E_RNA) where: Base-Base interactions energy: -585.879 where: short stacking energy: -242.615 Base-Backbone interact. energy: -1.734 local terms energy: -263.262403 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: -138.600 (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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -881.426799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.426799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.826799 (E_RNA) where: Base-Base interactions energy: -499.827 where: short stacking energy: -202.105 Base-Backbone interact. energy: -1.012 local terms energy: -223.987795 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -879.253409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.253409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.853409 (E_RNA) where: Base-Base interactions energy: -515.940 where: short stacking energy: -192.533 Base-Backbone interact. energy: -0.467 local terms energy: -204.446148 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -850.413417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.413417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.013417 (E_RNA) where: Base-Base interactions energy: -490.422 where: short stacking energy: -189.707 Base-Backbone interact. energy: 3.491 local terms energy: -205.082800 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -158.400 (S_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: 134 Temperature: 1.350000 Total energy: -819.734582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.734582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.734582 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -175.282 Base-Backbone interact. energy: -0.946 local terms energy: -195.852171 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1140.620420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.620420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.820420 (E_RNA) where: Base-Base interactions energy: -702.110 where: short stacking energy: -309.994 Base-Backbone interact. energy: -1.062 local terms energy: -300.648342 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1067.831312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.831312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.831312 (E_RNA) where: Base-Base interactions energy: -631.818 where: short stacking energy: -277.099 Base-Backbone interact. energy: -1.489 local terms energy: -281.523931 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1060.256397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.256397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.656397 (E_RNA) where: Base-Base interactions energy: -623.042 where: short stacking energy: -245.322 Base-Backbone interact. energy: 0.328 local terms energy: -280.942885 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1062.474966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.474966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.074966 (E_RNA) where: Base-Base interactions energy: -637.965 where: short stacking energy: -250.771 Base-Backbone interact. energy: -0.589 local terms energy: -265.521094 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1020.065371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.065371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.065371 (E_RNA) where: Base-Base interactions energy: -600.311 where: short stacking energy: -259.520 Base-Backbone interact. energy: 0.650 local terms energy: -267.404488 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -975.595292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.595292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.195292 (E_RNA) where: Base-Base interactions energy: -572.951 where: short stacking energy: -233.429 Base-Backbone interact. energy: -0.635 local terms energy: -261.608760 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -929.001300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.001300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.601300 (E_RNA) where: Base-Base interactions energy: -539.929 where: short stacking energy: -209.755 Base-Backbone interact. energy: -0.334 local terms energy: -230.339019 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -898.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.536599 (E_RNA) where: Base-Base interactions energy: -522.221 where: short stacking energy: -205.499 Base-Backbone interact. energy: 0.779 local terms energy: -220.094621 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -843.417890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.417890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.617890 (E_RNA) where: Base-Base interactions energy: -467.274 where: short stacking energy: -194.320 Base-Backbone interact. energy: 0.282 local terms energy: -221.625777 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -858.405503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.405503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.205503 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -191.848 Base-Backbone interact. energy: -0.570 local terms energy: -228.105193 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1144.866318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.866318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.866318 (E_RNA) where: Base-Base interactions energy: -696.626 where: short stacking energy: -302.014 Base-Backbone interact. energy: -1.666 local terms energy: -311.574460 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -93.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1101.475237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.475237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.675237 (E_RNA) where: Base-Base interactions energy: -660.153 where: short stacking energy: -285.018 Base-Backbone interact. energy: 0.603 local terms energy: -287.125488 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1075.037681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.037681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.437681 (E_RNA) where: Base-Base interactions energy: -639.535 where: short stacking energy: -269.189 Base-Backbone interact. energy: -0.085 local terms energy: -278.818073 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1006.574048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.574048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.974048 (E_RNA) where: Base-Base interactions energy: -582.453 where: short stacking energy: -252.506 Base-Backbone interact. energy: 0.857 local terms energy: -268.377758 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. 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: -995.283022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.283022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.483022 (E_RNA) where: Base-Base interactions energy: -587.500 where: short stacking energy: -234.126 Base-Backbone interact. energy: -2.090 local terms energy: -268.892874 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -993.056556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.056556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.056556 (E_RNA) where: Base-Base interactions energy: -590.120 where: short stacking energy: -254.051 Base-Backbone interact. energy: -0.358 local terms energy: -249.578406 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -925.374701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.374701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.774701 (E_RNA) where: Base-Base interactions energy: -526.552 where: short stacking energy: -217.922 Base-Backbone interact. energy: -0.571 local terms energy: -241.651657 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -896.255930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.255930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.655930 (E_RNA) where: Base-Base interactions energy: -508.433 where: short stacking energy: -206.635 Base-Backbone interact. energy: -3.344 local terms energy: -227.878880 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -865.113722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.113722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.113722 (E_RNA) where: Base-Base interactions energy: -503.279 where: short stacking energy: -195.969 Base-Backbone interact. energy: -0.749 local terms energy: -208.086379 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -813.582842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.582842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.982842 (E_RNA) where: Base-Base interactions energy: -462.934 where: short stacking energy: -185.838 Base-Backbone interact. energy: 0.173 local terms energy: -194.222667 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1149.553227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.553227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.753227 (E_RNA) where: Base-Base interactions energy: -711.028 where: short stacking energy: -300.794 Base-Backbone interact. energy: 0.052 local terms energy: -301.777420 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -90.700 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1107.985008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.985008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.185008 (E_RNA) where: Base-Base interactions energy: -660.732 where: short stacking energy: -286.956 Base-Backbone interact. energy: -1.224 local terms energy: -291.228923 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1083.645004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.645004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.845004 (E_RNA) where: Base-Base interactions energy: -636.600 where: short stacking energy: -263.659 Base-Backbone interact. energy: -0.631 local terms energy: -291.614227 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -1033.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.452618 (E_RNA) where: Base-Base interactions energy: -619.216 where: short stacking energy: -253.735 Base-Backbone interact. energy: -2.405 local terms energy: -269.831001 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -989.966644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.966644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.366644 (E_RNA) where: Base-Base interactions energy: -579.830 where: short stacking energy: -239.118 Base-Backbone interact. energy: 0.752 local terms energy: -254.288601 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -998.694327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.694327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.494327 (E_RNA) where: Base-Base interactions energy: -599.558 where: short stacking energy: -246.323 Base-Backbone interact. energy: -1.149 local terms energy: -246.787575 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -941.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.508811 (E_RNA) where: Base-Base interactions energy: -543.474 where: short stacking energy: -213.221 Base-Backbone interact. energy: -0.146 local terms energy: -239.888994 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -877.732439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.732439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.732439 (E_RNA) where: Base-Base interactions energy: -497.995 where: short stacking energy: -199.707 Base-Backbone interact. energy: 2.538 local terms energy: -229.275552 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -869.620339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.620339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.620339 (E_RNA) where: Base-Base interactions energy: -509.579 where: short stacking energy: -202.691 Base-Backbone interact. energy: -1.441 local terms energy: -205.601046 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -835.720796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.720796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.720796 (E_RNA) where: Base-Base interactions energy: -481.109 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.769 local terms energy: -200.842043 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1151.715551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.715551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.315551 (E_RNA) where: Base-Base interactions energy: -707.626 where: short stacking energy: -303.886 Base-Backbone interact. energy: -0.392 local terms energy: -312.297572 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -91.692 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1114.293971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.293971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.693971 (E_RNA) where: Base-Base interactions energy: -671.265 where: short stacking energy: -290.982 Base-Backbone interact. energy: -0.307 local terms energy: -286.122301 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1088.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.566282 (E_RNA) where: Base-Base interactions energy: -658.620 where: short stacking energy: -275.377 Base-Backbone interact. energy: -0.762 local terms energy: -271.185091 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1045.595499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.595499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.995499 (E_RNA) where: Base-Base interactions energy: -640.522 where: short stacking energy: -267.728 Base-Backbone interact. energy: 0.217 local terms energy: -266.689995 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -984.337334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.337334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.737334 (E_RNA) where: Base-Base interactions energy: -592.353 where: short stacking energy: -231.977 Base-Backbone interact. energy: 0.356 local terms energy: -235.740393 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -994.173232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.173232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.373232 (E_RNA) where: Base-Base interactions energy: -588.968 where: short stacking energy: -236.684 Base-Backbone interact. energy: -0.310 local terms energy: -250.095463 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -879.605702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.605702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.205702 (E_RNA) where: Base-Base interactions energy: -500.305 where: short stacking energy: -198.352 Base-Backbone interact. energy: 0.851 local terms energy: -221.752054 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -863.913457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.913457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.713457 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -206.836 Base-Backbone interact. energy: 1.116 local terms energy: -213.076337 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -859.800763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.800763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.000763 (E_RNA) where: Base-Base interactions energy: -502.840 where: short stacking energy: -196.074 Base-Backbone interact. energy: -1.181 local terms energy: -200.980295 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -825.482209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.282209 (E_RNA) where: Base-Base interactions energy: -476.288 where: short stacking energy: -185.402 Base-Backbone interact. energy: 3.590 local terms energy: -201.584407 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1136.688340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.688340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.888340 (E_RNA) where: Base-Base interactions energy: -690.487 where: short stacking energy: -288.902 Base-Backbone interact. energy: 0.818 local terms energy: -310.219361 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1066.644237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.644237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.244237 (E_RNA) where: Base-Base interactions energy: -635.064 where: short stacking energy: -260.578 Base-Backbone interact. energy: -0.270 local terms energy: -272.909468 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1077.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.644287 (E_RNA) where: Base-Base interactions energy: -653.214 where: short stacking energy: -277.969 Base-Backbone interact. energy: -0.557 local terms energy: -266.873348 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1029.956629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.956629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.156629 (E_RNA) where: Base-Base interactions energy: -622.864 where: short stacking energy: -257.589 Base-Backbone interact. energy: 0.224 local terms energy: -270.516981 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -985.053604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.053604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.453604 (E_RNA) where: Base-Base interactions energy: -571.923 where: short stacking energy: -245.313 Base-Backbone interact. energy: -1.426 local terms energy: -255.104645 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -964.394728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.394728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.794728 (E_RNA) where: Base-Base interactions energy: -562.400 where: short stacking energy: -236.208 Base-Backbone interact. energy: -0.308 local terms energy: -245.087166 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -934.531565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.531565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.131565 (E_RNA) where: Base-Base interactions energy: -530.562 where: short stacking energy: -214.389 Base-Backbone interact. energy: -0.888 local terms energy: -244.681301 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -903.399784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.399784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.199784 (E_RNA) where: Base-Base interactions energy: -521.718 where: short stacking energy: -198.083 Base-Backbone interact. energy: -2.786 local terms energy: -227.695635 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -852.829711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.829711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.429711 (E_RNA) where: Base-Base interactions energy: -487.744 where: short stacking energy: -195.130 Base-Backbone interact. energy: -0.245 local terms energy: -206.440790 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -832.710374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.710374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.510374 (E_RNA) where: Base-Base interactions energy: -468.728 where: short stacking energy: -186.960 Base-Backbone interact. energy: 4.240 local terms energy: -217.022696 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1139.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.782111 (E_RNA) where: Base-Base interactions energy: -689.657 where: short stacking energy: -292.019 Base-Backbone interact. energy: 0.264 local terms energy: -313.388573 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1096.341570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.341570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.941570 (E_RNA) where: Base-Base interactions energy: -650.635 where: short stacking energy: -278.769 Base-Backbone interact. energy: -0.297 local terms energy: -287.009486 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -72.763 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1071.247047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.247047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.647047 (E_RNA) where: Base-Base interactions energy: -634.956 where: short stacking energy: -275.544 Base-Backbone interact. energy: -0.535 local terms energy: -279.155984 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -994.189301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.189301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.589301 (E_RNA) where: Base-Base interactions energy: -619.715 where: short stacking energy: -252.393 Base-Backbone interact. energy: -1.221 local terms energy: -234.653202 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -991.288456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.288456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.288456 (E_RNA) where: Base-Base interactions energy: -588.125 where: short stacking energy: -243.069 Base-Backbone interact. energy: -0.804 local terms energy: -249.358968 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -958.695309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.695309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.295309 (E_RNA) where: Base-Base interactions energy: -571.165 where: short stacking energy: -235.281 Base-Backbone interact. energy: 0.655 local terms energy: -229.786279 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -897.958671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.958671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.358671 (E_RNA) where: Base-Base interactions energy: -513.532 where: short stacking energy: -204.676 Base-Backbone interact. energy: -1.039 local terms energy: -226.787448 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -886.764004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.764004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.164004 (E_RNA) where: Base-Base interactions energy: -516.660 where: short stacking energy: -198.299 Base-Backbone interact. energy: -0.207 local terms energy: -213.297263 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -878.713346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.713346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.113346 (E_RNA) where: Base-Base interactions energy: -508.600 where: short stacking energy: -206.966 Base-Backbone interact. energy: -0.164 local terms energy: -213.349131 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -835.019529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.019529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.819529 (E_RNA) where: Base-Base interactions energy: -460.282 where: short stacking energy: -184.705 Base-Backbone interact. energy: 0.817 local terms energy: -224.355093 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1173.676789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.676789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.076789 (E_RNA) where: Base-Base interactions energy: -728.289 where: short stacking energy: -303.185 Base-Backbone interact. energy: -1.379 local terms energy: -305.409300 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -87.407 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1101.786143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.386143 (E_RNA) where: Base-Base interactions energy: -669.099 where: short stacking energy: -272.900 Base-Backbone interact. energy: -0.183 local terms energy: -274.103971 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1042.369209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.369209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.569209 (E_RNA) where: Base-Base interactions energy: -608.439 where: short stacking energy: -256.117 Base-Backbone interact. energy: -1.488 local terms energy: -277.642146 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -74.003 Dist. restrs. and SS energy: -154.800 (S_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: 141 Temperature: 1.050000 Total energy: -1045.487394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.487394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.087394 (E_RNA) where: Base-Base interactions energy: -611.839 where: short stacking energy: -253.948 Base-Backbone interact. energy: 0.581 local terms energy: -275.829106 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: -158.400 (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: 141 Temperature: 1.100000 Total energy: -990.659101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.659101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.259101 (E_RNA) where: Base-Base interactions energy: -585.265 where: short stacking energy: -250.208 Base-Backbone interact. energy: 0.384 local terms energy: -265.377396 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -958.698415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.698415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.098415 (E_RNA) where: Base-Base interactions energy: -554.127 where: short stacking energy: -238.826 Base-Backbone interact. energy: -0.431 local terms energy: -247.541289 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -900.345117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.345117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.745117 (E_RNA) where: Base-Base interactions energy: -520.372 where: short stacking energy: -208.002 Base-Backbone interact. energy: -0.010 local terms energy: -223.362856 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -883.061430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.061430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.461430 (E_RNA) where: Base-Base interactions energy: -517.933 where: short stacking energy: -209.320 Base-Backbone interact. energy: 0.175 local terms energy: -208.704276 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -860.640919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.640919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.240919 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.914 local terms energy: -224.730894 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -853.731672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.731672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.931672 (E_RNA) where: Base-Base interactions energy: -472.637 where: short stacking energy: -201.714 Base-Backbone interact. energy: -2.305 local terms energy: -223.989365 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: -154.800 (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: 142 Temperature: 0.900000 Total energy: -1139.392648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.392648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.592648 (E_RNA) where: Base-Base interactions energy: -702.230 where: short stacking energy: -297.076 Base-Backbone interact. energy: -0.042 local terms energy: -300.320692 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1080.188971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.188971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.788971 (E_RNA) where: Base-Base interactions energy: -632.838 where: short stacking energy: -273.254 Base-Backbone interact. energy: -0.216 local terms energy: -288.734978 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -58.590 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -74.392 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1074.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.079180 (E_RNA) where: Base-Base interactions energy: -627.264 where: short stacking energy: -270.699 Base-Backbone interact. energy: -0.934 local terms energy: -289.881287 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -78.821 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1003.965132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.965132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.565132 (E_RNA) where: Base-Base interactions energy: -597.556 where: short stacking energy: -263.357 Base-Backbone interact. energy: -0.976 local terms energy: -247.032975 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: -158.400 (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: 142 Temperature: 1.100000 Total energy: -1030.978367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.978367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.978367 (E_RNA) where: Base-Base interactions energy: -622.137 where: short stacking energy: -277.849 Base-Backbone interact. energy: -0.672 local terms energy: -273.169789 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -953.458139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.458139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.658139 (E_RNA) where: Base-Base interactions energy: -569.123 where: short stacking energy: -229.362 Base-Backbone interact. energy: -0.953 local terms energy: -228.582363 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -927.041146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.041146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.241146 (E_RNA) where: Base-Base interactions energy: -521.024 where: short stacking energy: -209.484 Base-Backbone interact. energy: -1.447 local terms energy: -249.769879 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -871.216789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.216789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.616789 (E_RNA) where: Base-Base interactions energy: -469.340 where: short stacking energy: -189.867 Base-Backbone interact. energy: -0.861 local terms energy: -244.415166 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -852.932364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.932364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.732364 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -184.998 Base-Backbone interact. energy: -0.707 local terms energy: -224.093412 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -823.433039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.433039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.833039 (E_RNA) where: Base-Base interactions energy: -463.168 where: short stacking energy: -181.042 Base-Backbone interact. energy: -0.131 local terms energy: -203.533921 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1152.299860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.299860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.699860 (E_RNA) where: Base-Base interactions energy: -703.818 where: short stacking energy: -289.406 Base-Backbone interact. energy: -0.191 local terms energy: -309.690631 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -88.144 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1097.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.769028 (E_RNA) where: Base-Base interactions energy: -645.911 where: short stacking energy: -274.580 Base-Backbone interact. energy: -0.711 local terms energy: -292.147013 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: -158.400 (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: 143 Temperature: 1.000000 Total energy: -1067.462590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.462590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.862590 (E_RNA) where: Base-Base interactions energy: -626.984 where: short stacking energy: -254.063 Base-Backbone interact. energy: -0.755 local terms energy: -283.123502 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1042.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.837293 (E_RNA) where: Base-Base interactions energy: -627.324 where: short stacking energy: -265.792 Base-Backbone interact. energy: -0.429 local terms energy: -276.084017 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: -138.600 (S_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: 143 Temperature: 1.100000 Total energy: -983.179257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.779257 (E_RNA) where: Base-Base interactions energy: -562.515 where: short stacking energy: -213.922 Base-Backbone interact. energy: 0.715 local terms energy: -262.979473 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -983.159438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.159438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.359438 (E_RNA) where: Base-Base interactions energy: -580.776 where: short stacking energy: -235.519 Base-Backbone interact. energy: -0.055 local terms energy: -247.528204 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -929.759285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.759285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.159285 (E_RNA) where: Base-Base interactions energy: -539.778 where: short stacking energy: -203.765 Base-Backbone interact. energy: 3.180 local terms energy: -236.560626 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -933.639515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.639515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.039515 (E_RNA) where: Base-Base interactions energy: -552.081 where: short stacking energy: -218.171 Base-Backbone interact. energy: -0.727 local terms energy: -224.230948 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -877.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.865210 (E_RNA) where: Base-Base interactions energy: -519.270 where: short stacking energy: -190.848 Base-Backbone interact. energy: -0.629 local terms energy: -202.966477 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -834.059248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.059248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.259248 (E_RNA) where: Base-Base interactions energy: -474.305 where: short stacking energy: -186.928 Base-Backbone interact. energy: 3.269 local terms energy: -208.223232 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1108.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.080579 (E_RNA) where: Base-Base interactions energy: -664.568 where: short stacking energy: -278.469 Base-Backbone interact. energy: -1.510 local terms energy: -288.002219 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1128.897193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.897193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.097193 (E_RNA) where: Base-Base interactions energy: -678.422 where: short stacking energy: -295.163 Base-Backbone interact. energy: 0.343 local terms energy: -314.018068 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1080.297716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.897716 (E_RNA) where: Base-Base interactions energy: -637.950 where: short stacking energy: -275.563 Base-Backbone interact. energy: 6.758 local terms energy: -290.706041 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1049.539026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.539026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.939026 (E_RNA) where: Base-Base interactions energy: -627.925 where: short stacking energy: -275.707 Base-Backbone interact. energy: -0.555 local terms energy: -282.459207 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -989.132362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.132362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.532362 (E_RNA) where: Base-Base interactions energy: -585.275 where: short stacking energy: -245.191 Base-Backbone interact. energy: -0.864 local terms energy: -246.393031 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -978.614164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.614164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.814164 (E_RNA) where: Base-Base interactions energy: -565.479 where: short stacking energy: -236.112 Base-Backbone interact. energy: -0.539 local terms energy: -257.795512 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -965.383963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.383963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.583963 (E_RNA) where: Base-Base interactions energy: -581.500 where: short stacking energy: -246.064 Base-Backbone interact. energy: -0.732 local terms energy: -228.352283 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -909.346043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.346043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.546043 (E_RNA) where: Base-Base interactions energy: -520.274 where: short stacking energy: -215.984 Base-Backbone interact. energy: -0.486 local terms energy: -233.785815 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -854.898275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.898275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.098275 (E_RNA) where: Base-Base interactions energy: -491.642 where: short stacking energy: -191.816 Base-Backbone interact. energy: 0.090 local terms energy: -208.546112 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -865.588091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.588091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.388091 (E_RNA) where: Base-Base interactions energy: -484.713 where: short stacking energy: -184.577 Base-Backbone interact. energy: 1.840 local terms energy: -231.514316 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1106.543143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.543143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.943143 (E_RNA) where: Base-Base interactions energy: -666.716 where: short stacking energy: -272.185 Base-Backbone interact. energy: -1.125 local terms energy: -282.102121 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1125.130782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.130782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.130782 (E_RNA) where: Base-Base interactions energy: -689.338 where: short stacking energy: -293.165 Base-Backbone interact. energy: -0.844 local terms energy: -299.948826 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1073.420788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.420788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.020788 (E_RNA) where: Base-Base interactions energy: -634.470 where: short stacking energy: -265.390 Base-Backbone interact. energy: -0.526 local terms energy: -280.024668 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1050.021771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.021771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.821771 (E_RNA) where: Base-Base interactions energy: -640.466 where: short stacking energy: -281.984 Base-Backbone interact. energy: -0.074 local terms energy: -267.281665 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -998.227963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.227963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.427963 (E_RNA) where: Base-Base interactions energy: -581.066 where: short stacking energy: -224.470 Base-Backbone interact. energy: -0.362 local terms energy: -261.999806 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -66.255 Dist. restrs. and SS energy: -154.800 (S_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: 145 Temperature: 1.150000 Total energy: -985.327398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.327398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.927398 (E_RNA) where: Base-Base interactions energy: -565.540 where: short stacking energy: -241.079 Base-Backbone interact. energy: -1.109 local terms energy: -260.278229 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -956.891665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.891665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.491665 (E_RNA) where: Base-Base interactions energy: -566.641 where: short stacking energy: -225.988 Base-Backbone interact. energy: -2.097 local terms energy: -229.753708 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -885.491667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.491667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.891667 (E_RNA) where: Base-Base interactions energy: -491.929 where: short stacking energy: -201.228 Base-Backbone interact. energy: -1.264 local terms energy: -235.697728 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -863.047607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.047607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.647607 (E_RNA) where: Base-Base interactions energy: -482.189 where: short stacking energy: -206.178 Base-Backbone interact. energy: 1.777 local terms energy: -224.235414 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -836.692074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.692074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.292074 (E_RNA) where: Base-Base interactions energy: -481.326 where: short stacking energy: -184.969 Base-Backbone interact. energy: -0.993 local terms energy: -195.972549 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1151.743532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.743532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.943532 (E_RNA) where: Base-Base interactions energy: -710.826 where: short stacking energy: -309.729 Base-Backbone interact. energy: -0.203 local terms energy: -303.914213 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -92.767 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1104.048134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.048134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.648134 (E_RNA) where: Base-Base interactions energy: -661.976 where: short stacking energy: -278.952 Base-Backbone interact. energy: -0.540 local terms energy: -283.131833 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1053.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.456620 (E_RNA) where: Base-Base interactions energy: -630.087 where: short stacking energy: -265.193 Base-Backbone interact. energy: -0.996 local terms energy: -283.373576 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1048.967976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.967976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.367976 (E_RNA) where: Base-Base interactions energy: -632.939 where: short stacking energy: -259.053 Base-Backbone interact. energy: -0.062 local terms energy: -259.367345 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1018.252465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.252465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.252465 (E_RNA) where: Base-Base interactions energy: -615.720 where: short stacking energy: -245.082 Base-Backbone interact. energy: -2.283 local terms energy: -247.249654 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -944.573254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.573254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.173254 (E_RNA) where: Base-Base interactions energy: -549.247 where: short stacking energy: -220.893 Base-Backbone interact. energy: -1.539 local terms energy: -235.386919 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -945.872026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.872026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.072026 (E_RNA) where: Base-Base interactions energy: -551.543 where: short stacking energy: -240.480 Base-Backbone interact. energy: -0.345 local terms energy: -239.183745 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -905.969042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.969042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.369042 (E_RNA) where: Base-Base interactions energy: -528.353 where: short stacking energy: -211.621 Base-Backbone interact. energy: 1.140 local terms energy: -222.155525 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -883.724364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.724364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.524364 (E_RNA) where: Base-Base interactions energy: -524.684 where: short stacking energy: -212.666 Base-Backbone interact. energy: -0.233 local terms energy: -207.606780 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -848.058902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.058902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.658902 (E_RNA) where: Base-Base interactions energy: -478.160 where: short stacking energy: -183.739 Base-Backbone interact. energy: 1.938 local terms energy: -222.436538 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1142.459103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.459103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.459103 (E_RNA) where: Base-Base interactions energy: -705.431 where: short stacking energy: -293.513 Base-Backbone interact. energy: -1.056 local terms energy: -300.971950 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -95.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1099.595731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.595731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.195731 (E_RNA) where: Base-Base interactions energy: -659.117 where: short stacking energy: -283.944 Base-Backbone interact. energy: 1.289 local terms energy: -283.367249 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -76.123 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1048.171988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.171988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.171988 (E_RNA) where: Base-Base interactions energy: -634.640 where: short stacking energy: -272.625 Base-Backbone interact. energy: -1.457 local terms energy: -277.075026 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1038.199435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.199435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.599435 (E_RNA) where: Base-Base interactions energy: -610.484 where: short stacking energy: -255.409 Base-Backbone interact. energy: -0.713 local terms energy: -270.402142 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1026.413813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.413813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.013813 (E_RNA) where: Base-Base interactions energy: -610.550 where: short stacking energy: -239.418 Base-Backbone interact. energy: -0.008 local terms energy: -257.456150 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: -158.400 (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: 147 Temperature: 1.150000 Total energy: -996.606108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.606108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.406108 (E_RNA) where: Base-Base interactions energy: -576.303 where: short stacking energy: -246.542 Base-Backbone interact. energy: -0.428 local terms energy: -268.674958 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -81.123 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -920.114074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.114074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.314074 (E_RNA) where: Base-Base interactions energy: -528.142 where: short stacking energy: -205.289 Base-Backbone interact. energy: -1.532 local terms energy: -235.640388 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -904.126697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.126697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.526697 (E_RNA) where: Base-Base interactions energy: -527.359 where: short stacking energy: -206.325 Base-Backbone interact. energy: 0.472 local terms energy: -220.639099 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -873.314405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.314405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914405 (E_RNA) where: Base-Base interactions energy: -494.810 where: short stacking energy: -194.969 Base-Backbone interact. energy: -0.365 local terms energy: -219.739110 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -861.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.776871 (E_RNA) where: Base-Base interactions energy: -505.571 where: short stacking energy: -197.958 Base-Backbone interact. energy: 1.336 local terms energy: -200.541928 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1138.857157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.857157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.657157 (E_RNA) where: Base-Base interactions energy: -700.005 where: short stacking energy: -307.442 Base-Backbone interact. energy: -0.252 local terms energy: -305.400437 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -91.753 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1105.438781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.438781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.038781 (E_RNA) where: Base-Base interactions energy: -673.030 where: short stacking energy: -282.053 Base-Backbone interact. energy: -1.030 local terms energy: -272.978837 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -74.753 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1068.641645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.641645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.841645 (E_RNA) where: Base-Base interactions energy: -659.923 where: short stacking energy: -280.675 Base-Backbone interact. energy: -1.697 local terms energy: -270.220946 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1062.785953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.785953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.185953 (E_RNA) where: Base-Base interactions energy: -628.915 where: short stacking energy: -265.215 Base-Backbone interact. energy: -0.181 local terms energy: -277.089972 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: -156.600 (S_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: 148 Temperature: 1.100000 Total energy: -1029.933312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.933312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.533312 (E_RNA) where: Base-Base interactions energy: -617.382 where: short stacking energy: -255.245 Base-Backbone interact. energy: -0.539 local terms energy: -253.612629 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -948.698714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.698714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.298714 (E_RNA) where: Base-Base interactions energy: -553.859 where: short stacking energy: -220.505 Base-Backbone interact. energy: -0.060 local terms energy: -236.380439 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -944.295498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.295498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.495498 (E_RNA) where: Base-Base interactions energy: -564.512 where: short stacking energy: -240.521 Base-Backbone interact. energy: -1.193 local terms energy: -223.790207 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -885.169560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.169560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.569560 (E_RNA) where: Base-Base interactions energy: -511.716 where: short stacking energy: -194.598 Base-Backbone interact. energy: 0.812 local terms energy: -217.665813 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -879.160328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.560328 (E_RNA) where: Base-Base interactions energy: -513.196 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.362 local terms energy: -209.003163 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -867.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.376930 (E_RNA) where: Base-Base interactions energy: -489.681 where: short stacking energy: -188.641 Base-Backbone interact. energy: -0.419 local terms energy: -222.277404 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -154.800 (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: 149 Temperature: 0.900000 Total energy: -1147.584095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.584095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.784095 (E_RNA) where: Base-Base interactions energy: -717.792 where: short stacking energy: -313.616 Base-Backbone interact. energy: -0.914 local terms energy: -292.077947 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -90.807 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1098.843312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.843312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.443312 (E_RNA) where: Base-Base interactions energy: -656.376 where: short stacking energy: -286.477 Base-Backbone interact. energy: -2.685 local terms energy: -299.382396 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1075.534862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.534862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.934862 (E_RNA) where: Base-Base interactions energy: -631.850 where: short stacking energy: -278.196 Base-Backbone interact. energy: 0.197 local terms energy: -287.281328 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -74.334 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1046.273582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.273582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.873582 (E_RNA) where: Base-Base interactions energy: -629.758 where: short stacking energy: -252.409 Base-Backbone interact. energy: -0.650 local terms energy: -257.465713 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1023.927284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.927284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.127284 (E_RNA) where: Base-Base interactions energy: -604.589 where: short stacking energy: -256.692 Base-Backbone interact. energy: -0.058 local terms energy: -264.480713 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: -154.800 (S_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: -947.428883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.428883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.828883 (E_RNA) where: Base-Base interactions energy: -543.330 where: short stacking energy: -233.387 Base-Backbone interact. energy: 0.706 local terms energy: -248.205178 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -911.674181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.674181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.074181 (E_RNA) where: Base-Base interactions energy: -524.674 where: short stacking energy: -204.219 Base-Backbone interact. energy: 1.932 local terms energy: -232.332154 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -869.583895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.583895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.983895 (E_RNA) where: Base-Base interactions energy: -501.867 where: short stacking energy: -204.940 Base-Backbone interact. energy: -0.292 local terms energy: -210.825606 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -885.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.152690 (E_RNA) where: Base-Base interactions energy: -485.401 where: short stacking energy: -199.862 Base-Backbone interact. energy: -0.900 local terms energy: -247.852315 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -849.771602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.771602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.971602 (E_RNA) where: Base-Base interactions energy: -514.540 where: short stacking energy: -211.740 Base-Backbone interact. energy: -1.849 local terms energy: -178.582447 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: -154.800 (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: 150 Temperature: 0.900000 Total energy: -1137.209052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.209052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.409052 (E_RNA) where: Base-Base interactions energy: -698.318 where: short stacking energy: -292.564 Base-Backbone interact. energy: -1.643 local terms energy: -300.447933 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -89.947 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1110.888977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.888977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.488977 (E_RNA) where: Base-Base interactions energy: -670.412 where: short stacking energy: -292.549 Base-Backbone interact. energy: -0.751 local terms energy: -299.325446 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -90.086 Dist. restrs. and SS energy: -140.400 (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: 150 Temperature: 1.000000 Total energy: -1080.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.107236 (E_RNA) where: Base-Base interactions energy: -645.381 where: short stacking energy: -255.729 Base-Backbone interact. energy: -0.448 local terms energy: -276.277512 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1028.505025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.505025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.905025 (E_RNA) where: Base-Base interactions energy: -620.093 where: short stacking energy: -257.842 Base-Backbone interact. energy: 6.446 local terms energy: -258.257932 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: -156.600 (S_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: 150 Temperature: 1.100000 Total energy: -1027.598860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.598860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.798860 (E_RNA) where: Base-Base interactions energy: -598.298 where: short stacking energy: -269.469 Base-Backbone interact. energy: -0.718 local terms energy: -273.782922 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -919.986321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.986321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.586321 (E_RNA) where: Base-Base interactions energy: -543.342 where: short stacking energy: -225.631 Base-Backbone interact. energy: 0.286 local terms energy: -218.529854 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -927.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.501329 (E_RNA) where: Base-Base interactions energy: -531.393 where: short stacking energy: -218.267 Base-Backbone interact. energy: -1.711 local terms energy: -236.397844 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -912.643677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.643677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.843677 (E_RNA) where: Base-Base interactions energy: -522.814 where: short stacking energy: -218.769 Base-Backbone interact. energy: -2.300 local terms energy: -232.729761 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -871.479583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.479583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.079583 (E_RNA) where: Base-Base interactions energy: -500.854 where: short stacking energy: -210.868 Base-Backbone interact. energy: 0.576 local terms energy: -212.802434 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: -158.400 (S_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: 150 Temperature: 1.350000 Total energy: -844.701033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.701033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.301033 (E_RNA) where: Base-Base interactions energy: -489.592 where: short stacking energy: -192.787 Base-Backbone interact. energy: -0.865 local terms energy: -204.844352 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1162.001663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.001663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.001663 (E_RNA) where: Base-Base interactions energy: -714.496 where: short stacking energy: -315.128 Base-Backbone interact. energy: -1.359 local terms energy: -311.146168 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -97.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1100.941024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.941024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.541024 (E_RNA) where: Base-Base interactions energy: -653.411 where: short stacking energy: -261.805 Base-Backbone interact. energy: 0.469 local terms energy: -289.599632 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1092.262337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.262337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.862337 (E_RNA) where: Base-Base interactions energy: -675.377 where: short stacking energy: -288.436 Base-Backbone interact. energy: -0.403 local terms energy: -276.082870 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1070.834149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.834149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.034149 (E_RNA) where: Base-Base interactions energy: -626.327 where: short stacking energy: -272.090 Base-Backbone interact. energy: -0.528 local terms energy: -289.178380 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1022.297788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.297788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.897788 (E_RNA) where: Base-Base interactions energy: -602.525 where: short stacking energy: -251.156 Base-Backbone interact. energy: -1.156 local terms energy: -260.217200 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -67.493 Dist. restrs. and SS energy: -158.400 (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: 151 Temperature: 1.150000 Total energy: -938.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.754003 (E_RNA) where: Base-Base interactions energy: -542.810 where: short stacking energy: -234.813 Base-Backbone interact. energy: -1.160 local terms energy: -235.784347 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -903.544147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.544147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.144147 (E_RNA) where: Base-Base interactions energy: -509.222 where: short stacking energy: -214.517 Base-Backbone interact. energy: -0.223 local terms energy: -235.699775 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -903.169174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.169174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.569174 (E_RNA) where: Base-Base interactions energy: -514.914 where: short stacking energy: -203.733 Base-Backbone interact. energy: -0.715 local terms energy: -230.940689 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -862.787351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.787351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.987351 (E_RNA) where: Base-Base interactions energy: -496.372 where: short stacking energy: -201.757 Base-Backbone interact. energy: 1.022 local terms energy: -212.637331 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -877.849866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.849866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.249866 (E_RNA) where: Base-Base interactions energy: -493.983 where: short stacking energy: -208.405 Base-Backbone interact. energy: 0.080 local terms energy: -227.347158 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1145.971694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.971694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.971694 (E_RNA) where: Base-Base interactions energy: -693.475 where: short stacking energy: -297.158 Base-Backbone interact. energy: -1.082 local terms energy: -316.414330 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -92.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1096.576945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.576945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.176945 (E_RNA) where: Base-Base interactions energy: -653.734 where: short stacking energy: -261.317 Base-Backbone interact. energy: -0.762 local terms energy: -283.681420 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1078.745449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.745449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.945449 (E_RNA) where: Base-Base interactions energy: -642.387 where: short stacking energy: -283.559 Base-Backbone interact. energy: -1.297 local terms energy: -298.261646 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1054.367032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.367032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.767032 (E_RNA) where: Base-Base interactions energy: -617.585 where: short stacking energy: -266.127 Base-Backbone interact. energy: -1.702 local terms energy: -278.479866 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -985.440126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.440126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.640126 (E_RNA) where: Base-Base interactions energy: -565.995 where: short stacking energy: -247.703 Base-Backbone interact. energy: -0.530 local terms energy: -264.114457 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -997.122386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.122386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.322386 (E_RNA) where: Base-Base interactions energy: -595.985 where: short stacking energy: -242.099 Base-Backbone interact. energy: 0.104 local terms energy: -246.441724 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -882.615125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.615125 (E_RNA) where: Base-Base interactions energy: -515.801 where: short stacking energy: -200.568 Base-Backbone interact. energy: -0.910 local terms energy: -212.904746 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -153.000 (S_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: 152 Temperature: 1.250000 Total energy: -892.700620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.700620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.300620 (E_RNA) where: Base-Base interactions energy: -512.330 where: short stacking energy: -208.499 Base-Backbone interact. energy: -0.839 local terms energy: -221.132019 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: -158.400 (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: 152 Temperature: 1.300000 Total energy: -847.955638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.955638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.755638 (E_RNA) where: Base-Base interactions energy: -486.247 where: short stacking energy: -199.100 Base-Backbone interact. energy: -2.213 local terms energy: -208.296277 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -844.587352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.587352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.587352 (E_RNA) where: Base-Base interactions energy: -494.922 where: short stacking energy: -199.660 Base-Backbone interact. energy: -1.385 local terms energy: -195.279902 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1147.602220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.602220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.602220 (E_RNA) where: Base-Base interactions energy: -705.519 where: short stacking energy: -299.561 Base-Backbone interact. energy: -1.157 local terms energy: -305.925857 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -88.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1090.166110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.166110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.766110 (E_RNA) where: Base-Base interactions energy: -646.078 where: short stacking energy: -267.597 Base-Backbone interact. energy: -1.423 local terms energy: -284.265408 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -74.242 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1079.931593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.931593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.331593 (E_RNA) where: Base-Base interactions energy: -647.829 where: short stacking energy: -281.100 Base-Backbone interact. energy: -0.776 local terms energy: -292.726421 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1007.354685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.354685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.754685 (E_RNA) where: Base-Base interactions energy: -593.864 where: short stacking energy: -246.702 Base-Backbone interact. energy: -2.991 local terms energy: -253.899613 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: -156.600 (S_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: 153 Temperature: 1.100000 Total energy: -1018.130738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.130738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.530738 (E_RNA) where: Base-Base interactions energy: -607.552 where: short stacking energy: -261.133 Base-Backbone interact. energy: 2.142 local terms energy: -256.121701 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1002.666341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.666341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.066341 (E_RNA) where: Base-Base interactions energy: -582.219 where: short stacking energy: -251.470 Base-Backbone interact. energy: -1.489 local terms energy: -262.358088 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: -156.600 (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: 153 Temperature: 1.200000 Total energy: -886.290596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.290596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.890596 (E_RNA) where: Base-Base interactions energy: -517.798 where: short stacking energy: -207.832 Base-Backbone interact. energy: -1.284 local terms energy: -208.808196 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -852.370947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.370947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.370947 (E_RNA) where: Base-Base interactions energy: -467.816 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.422 local terms energy: -231.133409 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -879.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.541708 (E_RNA) where: Base-Base interactions energy: -503.166 where: short stacking energy: -209.526 Base-Backbone interact. energy: -0.036 local terms energy: -221.339798 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -850.189359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.189359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.389359 (E_RNA) where: Base-Base interactions energy: -492.800 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.213 local terms energy: -202.377227 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: -154.800 (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: 154 Temperature: 0.900000 Total energy: -1145.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.347488 (E_RNA) where: Base-Base interactions energy: -691.441 where: short stacking energy: -302.388 Base-Backbone interact. energy: -0.788 local terms energy: -322.119372 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1095.541417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.541417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.141417 (E_RNA) where: Base-Base interactions energy: -650.059 where: short stacking energy: -268.702 Base-Backbone interact. energy: -1.370 local terms energy: -285.712138 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -74.143 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1064.835423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.835423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.235423 (E_RNA) where: Base-Base interactions energy: -640.183 where: short stacking energy: -279.701 Base-Backbone interact. energy: -0.594 local terms energy: -285.458356 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1036.745880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.745880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.345880 (E_RNA) where: Base-Base interactions energy: -619.197 where: short stacking energy: -267.454 Base-Backbone interact. energy: 0.760 local terms energy: -259.909048 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1064.344001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.344001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.944001 (E_RNA) where: Base-Base interactions energy: -636.812 where: short stacking energy: -267.885 Base-Backbone interact. energy: -0.128 local terms energy: -269.004612 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -158.400 (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: 154 Temperature: 1.150000 Total energy: -965.179221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.179221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.379221 (E_RNA) where: Base-Base interactions energy: -565.524 where: short stacking energy: -237.391 Base-Backbone interact. energy: 3.146 local terms energy: -248.001272 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -892.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.385603 (E_RNA) where: Base-Base interactions energy: -488.160 where: short stacking energy: -210.715 Base-Backbone interact. energy: -0.373 local terms energy: -245.852851 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -861.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.591516 (E_RNA) where: Base-Base interactions energy: -470.854 where: short stacking energy: -185.697 Base-Backbone interact. energy: -1.619 local terms energy: -232.118122 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -861.503287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.503287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.903287 (E_RNA) where: Base-Base interactions energy: -504.894 where: short stacking energy: -195.376 Base-Backbone interact. energy: -0.158 local terms energy: -199.851978 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: -156.600 (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: 154 Temperature: 1.350000 Total energy: -869.736930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.736930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.536930 (E_RNA) where: Base-Base interactions energy: -504.522 where: short stacking energy: -212.039 Base-Backbone interact. energy: -0.374 local terms energy: -213.641309 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1164.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.810545 (E_RNA) where: Base-Base interactions energy: -726.157 where: short stacking energy: -308.122 Base-Backbone interact. energy: -0.447 local terms energy: -303.206948 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -67.585 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -93.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1089.901502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.901502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.501502 (E_RNA) where: Base-Base interactions energy: -658.514 where: short stacking energy: -297.000 Base-Backbone interact. energy: -0.700 local terms energy: -290.287482 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -89.908 Dist. restrs. and SS energy: -140.400 (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: 155 Temperature: 1.000000 Total energy: -1083.171297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.171297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.571297 (E_RNA) where: Base-Base interactions energy: -637.249 where: short stacking energy: -269.472 Base-Backbone interact. energy: -0.379 local terms energy: -288.943691 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1064.707246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.707246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.107246 (E_RNA) where: Base-Base interactions energy: -610.051 where: short stacking energy: -258.285 Base-Backbone interact. energy: -0.917 local terms energy: -297.138969 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1000.809084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.809084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.209084 (E_RNA) where: Base-Base interactions energy: -576.169 where: short stacking energy: -247.670 Base-Backbone interact. energy: 0.629 local terms energy: -268.668761 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -937.500043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.500043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.900043 (E_RNA) where: Base-Base interactions energy: -535.424 where: short stacking energy: -222.180 Base-Backbone interact. energy: 3.641 local terms energy: -249.117657 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -890.584460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.584460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.184460 (E_RNA) where: Base-Base interactions energy: -500.224 where: short stacking energy: -205.179 Base-Backbone interact. energy: 2.396 local terms energy: -234.356111 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -842.089346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.089346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.289346 (E_RNA) where: Base-Base interactions energy: -481.183 where: short stacking energy: -193.212 Base-Backbone interact. energy: -0.840 local terms energy: -205.266687 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -851.840880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.240880 (E_RNA) where: Base-Base interactions energy: -487.560 where: short stacking energy: -197.955 Base-Backbone interact. energy: -1.647 local terms energy: -206.034049 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -156.600 (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: 155 Temperature: 1.350000 Total energy: -845.773417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.773417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.973417 (E_RNA) where: Base-Base interactions energy: -483.913 where: short stacking energy: -190.993 Base-Backbone interact. energy: -2.178 local terms energy: -204.882411 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: -154.800 (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: 156 Temperature: 0.900000 Total energy: -1163.165549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.165549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.365549 (E_RNA) where: Base-Base interactions energy: -716.245 where: short stacking energy: -307.302 Base-Backbone interact. energy: 0.496 local terms energy: -310.617117 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -85.676 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1107.579589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.579589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.979589 (E_RNA) where: Base-Base interactions energy: -661.306 where: short stacking energy: -292.882 Base-Backbone interact. energy: -1.209 local terms energy: -306.464663 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1063.422813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.422813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.622813 (E_RNA) where: Base-Base interactions energy: -624.010 where: short stacking energy: -262.446 Base-Backbone interact. energy: -0.125 local terms energy: -284.488365 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -65.406 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -73.295 Dist. restrs. and SS energy: -154.800 (S_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: -1036.863625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.863625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.463625 (E_RNA) where: Base-Base interactions energy: -607.048 where: short stacking energy: -253.336 Base-Backbone interact. energy: -0.517 local terms energy: -270.898954 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1001.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.562736 (E_RNA) where: Base-Base interactions energy: -596.889 where: short stacking energy: -253.220 Base-Backbone interact. energy: -0.011 local terms energy: -247.661828 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -982.663442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.663442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.063442 (E_RNA) where: Base-Base interactions energy: -567.006 where: short stacking energy: -243.201 Base-Backbone interact. energy: 2.304 local terms energy: -261.361547 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -879.550380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.550380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.950380 (E_RNA) where: Base-Base interactions energy: -496.688 where: short stacking energy: -200.470 Base-Backbone interact. energy: -1.735 local terms energy: -224.527792 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -871.536728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.536728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.136728 (E_RNA) where: Base-Base interactions energy: -497.364 where: short stacking energy: -196.400 Base-Backbone interact. energy: -1.563 local terms energy: -214.209443 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -852.117766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.117766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.517766 (E_RNA) where: Base-Base interactions energy: -492.785 where: short stacking energy: -199.552 Base-Backbone interact. energy: -1.470 local terms energy: -201.262719 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -837.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.677741 (E_RNA) where: Base-Base interactions energy: -501.300 where: short stacking energy: -198.186 Base-Backbone interact. energy: -0.105 local terms energy: -185.272295 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1141.633632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.633632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.833632 (E_RNA) where: Base-Base interactions energy: -706.153 where: short stacking energy: -297.590 Base-Backbone interact. energy: -0.570 local terms energy: -298.110270 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -87.162 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1112.941479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.941479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.541479 (E_RNA) where: Base-Base interactions energy: -681.616 where: short stacking energy: -293.777 Base-Backbone interact. energy: -0.090 local terms energy: -290.835946 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -87.002 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1065.459128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.459128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.859128 (E_RNA) where: Base-Base interactions energy: -640.550 where: short stacking energy: -272.668 Base-Backbone interact. energy: -1.086 local terms energy: -267.223194 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1068.957784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.957784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.357784 (E_RNA) where: Base-Base interactions energy: -633.938 where: short stacking energy: -256.451 Base-Backbone interact. energy: -2.873 local terms energy: -275.547716 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -74.529 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -978.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.452524 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -236.792 Base-Backbone interact. energy: -0.102 local terms energy: -264.286579 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -965.625511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.625511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.825511 (E_RNA) where: Base-Base interactions energy: -575.462 where: short stacking energy: -234.635 Base-Backbone interact. energy: -1.134 local terms energy: -234.229268 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -59.157 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -903.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.711786 (E_RNA) where: Base-Base interactions energy: -522.886 where: short stacking energy: -206.724 Base-Backbone interact. energy: -0.787 local terms energy: -223.039094 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -882.152146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.152146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.752146 (E_RNA) where: Base-Base interactions energy: -503.562 where: short stacking energy: -193.747 Base-Backbone interact. energy: 2.610 local terms energy: -222.800673 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -853.310022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.310022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.510022 (E_RNA) where: Base-Base interactions energy: -481.224 where: short stacking energy: -199.065 Base-Backbone interact. energy: 0.505 local terms energy: -217.790993 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -844.417413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.417413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.617413 (E_RNA) where: Base-Base interactions energy: -489.852 where: short stacking energy: -198.128 Base-Backbone interact. energy: 0.098 local terms energy: -199.863579 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -154.800 (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: 158 Temperature: 0.900000 Total energy: -1148.168208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.168208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.368208 (E_RNA) where: Base-Base interactions energy: -698.305 where: short stacking energy: -302.464 Base-Backbone interact. energy: -0.881 local terms energy: -312.182035 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1129.988639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.988639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.388639 (E_RNA) where: Base-Base interactions energy: -688.045 where: short stacking energy: -308.655 Base-Backbone interact. energy: -0.886 local terms energy: -302.457913 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -93.802 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1067.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.392546 (E_RNA) where: Base-Base interactions energy: -660.710 where: short stacking energy: -286.543 Base-Backbone interact. energy: -0.311 local terms energy: -253.371119 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -153.000 (S_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: 158 Temperature: 1.050000 Total energy: -1054.236039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.236039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.836039 (E_RNA) where: Base-Base interactions energy: -613.318 where: short stacking energy: -264.160 Base-Backbone interact. energy: -0.871 local terms energy: -281.646939 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -947.988780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.988780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.588780 (E_RNA) where: Base-Base interactions energy: -541.436 where: short stacking energy: -221.807 Base-Backbone interact. energy: -1.761 local terms energy: -246.391777 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1008.894516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.894516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.294516 (E_RNA) where: Base-Base interactions energy: -587.437 where: short stacking energy: -251.208 Base-Backbone interact. energy: -1.391 local terms energy: -263.465681 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -68.301 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -927.150956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.150956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.550956 (E_RNA) where: Base-Base interactions energy: -544.440 where: short stacking energy: -221.981 Base-Backbone interact. energy: 0.415 local terms energy: -235.525905 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -853.676253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.676253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.276253 (E_RNA) where: Base-Base interactions energy: -490.560 where: short stacking energy: -192.109 Base-Backbone interact. energy: 0.585 local terms energy: -205.301534 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -875.194095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.194095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.794095 (E_RNA) where: Base-Base interactions energy: -489.823 where: short stacking energy: -197.617 Base-Backbone interact. energy: -2.158 local terms energy: -224.812878 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -825.141684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.141684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.741684 (E_RNA) where: Base-Base interactions energy: -467.194 where: short stacking energy: -194.886 Base-Backbone interact. energy: 0.655 local terms energy: -200.203239 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1150.248516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.248516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.248516 (E_RNA) where: Base-Base interactions energy: -713.236 where: short stacking energy: -289.900 Base-Backbone interact. energy: -0.742 local terms energy: -301.271281 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -89.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1108.224164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.224164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.824164 (E_RNA) where: Base-Base interactions energy: -651.037 where: short stacking energy: -278.851 Base-Backbone interact. energy: -0.157 local terms energy: -298.630514 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -86.125 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1096.369927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.369927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.569927 (E_RNA) where: Base-Base interactions energy: -670.400 where: short stacking energy: -290.325 Base-Backbone interact. energy: -1.234 local terms energy: -287.936093 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: -136.800 (S_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: 159 Temperature: 1.050000 Total energy: -1036.014913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.014913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.014913 (E_RNA) where: Base-Base interactions energy: -623.034 where: short stacking energy: -245.938 Base-Backbone interact. energy: -0.027 local terms energy: -259.953577 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -77.024 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -971.208193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.208193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.408193 (E_RNA) where: Base-Base interactions energy: -555.588 where: short stacking energy: -236.205 Base-Backbone interact. energy: -0.989 local terms energy: -259.831252 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -58.008 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -978.857642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.857642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.857642 (E_RNA) where: Base-Base interactions energy: -576.808 where: short stacking energy: -252.866 Base-Backbone interact. energy: -0.169 local terms energy: -248.880289 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -893.042320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.042320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.242320 (E_RNA) where: Base-Base interactions energy: -501.863 where: short stacking energy: -195.636 Base-Backbone interact. energy: -0.945 local terms energy: -235.433774 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -895.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.675848 (E_RNA) where: Base-Base interactions energy: -497.450 where: short stacking energy: -200.806 Base-Backbone interact. energy: -0.485 local terms energy: -240.741594 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -866.250253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.250253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.650253 (E_RNA) where: Base-Base interactions energy: -504.666 where: short stacking energy: -194.575 Base-Backbone interact. energy: -0.596 local terms energy: -204.388470 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -815.878430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.878430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.278430 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -173.693 Base-Backbone interact. energy: -2.881 local terms energy: -217.900092 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1150.711239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.711239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.911239 (E_RNA) where: Base-Base interactions energy: -706.507 where: short stacking energy: -302.954 Base-Backbone interact. energy: -0.953 local terms energy: -306.451336 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -91.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1100.577502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.577502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.977502 (E_RNA) where: Base-Base interactions energy: -647.126 where: short stacking energy: -276.992 Base-Backbone interact. energy: -0.313 local terms energy: -296.538506 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -82.541 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1089.858543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.858543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.058543 (E_RNA) where: Base-Base interactions energy: -664.411 where: short stacking energy: -276.700 Base-Backbone interact. energy: -1.525 local terms energy: -287.122277 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: -136.800 (S_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: 160 Temperature: 1.050000 Total energy: -1047.100514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.100514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.300514 (E_RNA) where: Base-Base interactions energy: -632.478 where: short stacking energy: -246.940 Base-Backbone interact. energy: 0.802 local terms energy: -260.624756 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -992.323584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.323584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.723584 (E_RNA) where: Base-Base interactions energy: -599.654 where: short stacking energy: -254.997 Base-Backbone interact. energy: -0.359 local terms energy: -235.710928 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -928.247567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.247567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.447567 (E_RNA) where: Base-Base interactions energy: -531.124 where: short stacking energy: -215.191 Base-Backbone interact. energy: -0.399 local terms energy: -241.924453 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -962.207789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.207789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.807789 (E_RNA) where: Base-Base interactions energy: -554.185 where: short stacking energy: -237.995 Base-Backbone interact. energy: 3.626 local terms energy: -253.249227 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -877.854657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.854657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.254657 (E_RNA) where: Base-Base interactions energy: -509.423 where: short stacking energy: -202.300 Base-Backbone interact. energy: -1.713 local terms energy: -210.118052 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -833.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.807735 (E_RNA) where: Base-Base interactions energy: -475.541 where: short stacking energy: -195.524 Base-Backbone interact. energy: 0.094 local terms energy: -205.360657 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -816.579531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.579531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.779531 (E_RNA) where: Base-Base interactions energy: -449.855 where: short stacking energy: -189.751 Base-Backbone interact. energy: -1.555 local terms energy: -210.368869 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -154.800 (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: 161 Temperature: 0.900000 Total energy: -1149.431316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.431316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.631316 (E_RNA) where: Base-Base interactions energy: -702.261 where: short stacking energy: -297.307 Base-Backbone interact. energy: -1.314 local terms energy: -309.055982 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -90.949 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1104.252980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.252980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.652980 (E_RNA) where: Base-Base interactions energy: -672.038 where: short stacking energy: -290.183 Base-Backbone interact. energy: 2.615 local terms energy: -296.229906 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1065.563900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.563900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.963900 (E_RNA) where: Base-Base interactions energy: -628.902 where: short stacking energy: -265.006 Base-Backbone interact. energy: -0.157 local terms energy: -279.904672 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1035.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.571035 (E_RNA) where: Base-Base interactions energy: -613.362 where: short stacking energy: -256.165 Base-Backbone interact. energy: -0.599 local terms energy: -266.609984 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -975.003008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.003008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.403008 (E_RNA) where: Base-Base interactions energy: -563.956 where: short stacking energy: -242.295 Base-Backbone interact. energy: -0.653 local terms energy: -253.794037 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -969.942896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.942896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.342896 (E_RNA) where: Base-Base interactions energy: -561.798 where: short stacking energy: -241.055 Base-Backbone interact. energy: -0.108 local terms energy: -251.437032 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -924.489352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.489352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.889352 (E_RNA) where: Base-Base interactions energy: -538.837 where: short stacking energy: -213.283 Base-Backbone interact. energy: 3.467 local terms energy: -232.520225 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -851.407673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.407673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.407673 (E_RNA) where: Base-Base interactions energy: -471.966 where: short stacking energy: -177.321 Base-Backbone interact. energy: 0.586 local terms energy: -227.028610 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -882.007388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.007388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.207388 (E_RNA) where: Base-Base interactions energy: -519.992 where: short stacking energy: -208.165 Base-Backbone interact. energy: -1.001 local terms energy: -206.214313 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -836.480747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.480747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.480747 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.792 local terms energy: -204.200866 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1114.577970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.577970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.377970 (E_RNA) where: Base-Base interactions energy: -660.027 where: short stacking energy: -282.443 Base-Backbone interact. energy: -1.557 local terms energy: -310.794363 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -90.595 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1139.246643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.246643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.446643 (E_RNA) where: Base-Base interactions energy: -690.504 where: short stacking energy: -298.500 Base-Backbone interact. energy: -0.247 local terms energy: -311.695535 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -93.417 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1080.679826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.679826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.279826 (E_RNA) where: Base-Base interactions energy: -626.993 where: short stacking energy: -267.109 Base-Backbone interact. energy: -0.974 local terms energy: -294.312548 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -80.396 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1028.200082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.200082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.800082 (E_RNA) where: Base-Base interactions energy: -607.349 where: short stacking energy: -248.729 Base-Backbone interact. energy: 0.609 local terms energy: -263.060697 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -76.402 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -965.969161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.969161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.969161 (E_RNA) where: Base-Base interactions energy: -576.992 where: short stacking energy: -242.687 Base-Backbone interact. energy: -1.413 local terms energy: -234.564437 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -924.832890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.832890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.232890 (E_RNA) where: Base-Base interactions energy: -530.714 where: short stacking energy: -214.519 Base-Backbone interact. energy: -1.018 local terms energy: -236.501745 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -926.194754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.194754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.394754 (E_RNA) where: Base-Base interactions energy: -525.603 where: short stacking energy: -215.008 Base-Backbone interact. energy: 1.009 local terms energy: -246.801023 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -856.717779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.717779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.717779 (E_RNA) where: Base-Base interactions energy: -502.967 where: short stacking energy: -202.605 Base-Backbone interact. energy: -0.645 local terms energy: -200.105150 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -864.177897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.177897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.377897 (E_RNA) where: Base-Base interactions energy: -492.773 where: short stacking energy: -191.200 Base-Backbone interact. energy: 3.375 local terms energy: -219.979614 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -810.617802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.617802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.817802 (E_RNA) where: Base-Base interactions energy: -453.875 where: short stacking energy: -177.968 Base-Backbone interact. energy: 1.767 local terms energy: -203.710387 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1111.286579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.286579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.086579 (E_RNA) where: Base-Base interactions energy: -672.515 where: short stacking energy: -288.476 Base-Backbone interact. energy: -2.870 local terms energy: -293.702342 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -64.166 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1086.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.386333 (E_RNA) where: Base-Base interactions energy: -639.379 where: short stacking energy: -282.869 Base-Backbone interact. energy: -0.177 local terms energy: -290.829897 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1124.589477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.589477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.389477 (E_RNA) where: Base-Base interactions energy: -684.257 where: short stacking energy: -299.475 Base-Backbone interact. energy: -1.584 local terms energy: -305.548698 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -86.920 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1061.175953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.175953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.575953 (E_RNA) where: Base-Base interactions energy: -647.229 where: short stacking energy: -262.923 Base-Backbone interact. energy: -0.238 local terms energy: -257.109496 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -987.799192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.799192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.199192 (E_RNA) where: Base-Base interactions energy: -594.305 where: short stacking energy: -249.726 Base-Backbone interact. energy: -0.488 local terms energy: -236.406579 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -910.952830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.952830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.352830 (E_RNA) where: Base-Base interactions energy: -527.258 where: short stacking energy: -212.879 Base-Backbone interact. energy: -0.704 local terms energy: -226.390815 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -927.967301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.967301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.367301 (E_RNA) where: Base-Base interactions energy: -521.682 where: short stacking energy: -211.485 Base-Backbone interact. energy: -0.540 local terms energy: -249.145015 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -879.239548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.239548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.839548 (E_RNA) where: Base-Base interactions energy: -490.961 where: short stacking energy: -208.483 Base-Backbone interact. energy: -0.452 local terms energy: -229.425929 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -861.857201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.857201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.057201 (E_RNA) where: Base-Base interactions energy: -493.590 where: short stacking energy: -207.725 Base-Backbone interact. energy: 2.700 local terms energy: -216.166411 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -853.286348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.286348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.286348 (E_RNA) where: Base-Base interactions energy: -511.275 where: short stacking energy: -195.973 Base-Backbone interact. energy: -0.848 local terms energy: -188.163664 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1122.154047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.154047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.554047 (E_RNA) where: Base-Base interactions energy: -689.992 where: short stacking energy: -276.315 Base-Backbone interact. energy: -0.667 local terms energy: -292.895322 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1101.320731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.320731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.920731 (E_RNA) where: Base-Base interactions energy: -645.955 where: short stacking energy: -281.685 Base-Backbone interact. energy: -2.419 local terms energy: -294.545987 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -85.318 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1121.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.862905 (E_RNA) where: Base-Base interactions energy: -697.806 where: short stacking energy: -288.732 Base-Backbone interact. energy: -0.665 local terms energy: -289.392481 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1048.155337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.355337 (E_RNA) where: Base-Base interactions energy: -633.004 where: short stacking energy: -267.365 Base-Backbone interact. energy: -0.797 local terms energy: -259.554668 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1012.700735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.700735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.900735 (E_RNA) where: Base-Base interactions energy: -591.387 where: short stacking energy: -247.805 Base-Backbone interact. energy: -1.611 local terms energy: -264.902103 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -976.725515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.725515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.125515 (E_RNA) where: Base-Base interactions energy: -580.030 where: short stacking energy: -241.136 Base-Backbone interact. energy: -1.256 local terms energy: -238.839471 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -947.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.730074 (E_RNA) where: Base-Base interactions energy: -532.851 where: short stacking energy: -220.829 Base-Backbone interact. energy: -1.268 local terms energy: -256.610962 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -46.333 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -869.750618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.750618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.950618 (E_RNA) where: Base-Base interactions energy: -506.682 where: short stacking energy: -210.088 Base-Backbone interact. energy: -0.014 local terms energy: -208.255209 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -841.103858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.103858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.103858 (E_RNA) where: Base-Base interactions energy: -478.863 where: short stacking energy: -184.735 Base-Backbone interact. energy: 0.706 local terms energy: -209.946219 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -821.659060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.659060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.059060 (E_RNA) where: Base-Base interactions energy: -463.649 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.157 local terms energy: -201.252520 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1109.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.019193 (E_RNA) where: Base-Base interactions energy: -669.495 where: short stacking energy: -283.516 Base-Backbone interact. energy: -0.368 local terms energy: -297.156286 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -87.442 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1128.046735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.046735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.046735 (E_RNA) where: Base-Base interactions energy: -693.823 where: short stacking energy: -291.601 Base-Backbone interact. energy: -0.481 local terms energy: -298.742427 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -93.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1090.958208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.958208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.358208 (E_RNA) where: Base-Base interactions energy: -642.611 where: short stacking energy: -287.478 Base-Backbone interact. energy: -0.219 local terms energy: -291.528127 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1028.160848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.160848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.560848 (E_RNA) where: Base-Base interactions energy: -611.435 where: short stacking energy: -243.203 Base-Backbone interact. energy: -0.549 local terms energy: -259.577191 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: -156.600 (S_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: 165 Temperature: 1.100000 Total energy: -1002.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.365023 (E_RNA) where: Base-Base interactions energy: -604.697 where: short stacking energy: -264.812 Base-Backbone interact. energy: -0.403 local terms energy: -241.264671 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -933.374033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.374033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.974033 (E_RNA) where: Base-Base interactions energy: -534.598 where: short stacking energy: -211.093 Base-Backbone interact. energy: -0.262 local terms energy: -240.113828 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -947.618777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.618777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.818777 (E_RNA) where: Base-Base interactions energy: -555.700 where: short stacking energy: -218.187 Base-Backbone interact. energy: -0.761 local terms energy: -236.357064 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -919.536183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.536183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.736183 (E_RNA) where: Base-Base interactions energy: -514.270 where: short stacking energy: -222.744 Base-Backbone interact. energy: -0.347 local terms energy: -250.119365 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -892.529351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.529351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.929351 (E_RNA) where: Base-Base interactions energy: -513.473 where: short stacking energy: -207.698 Base-Backbone interact. energy: 0.269 local terms energy: -222.724774 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -820.188091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.188091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.388091 (E_RNA) where: Base-Base interactions energy: -468.783 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.943 local terms energy: -195.661843 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: -154.800 (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: 166 Temperature: 0.900000 Total energy: -1112.655357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.655357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.855357 (E_RNA) where: Base-Base interactions energy: -680.741 where: short stacking energy: -285.798 Base-Backbone interact. energy: -1.283 local terms energy: -293.831159 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -87.114 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1100.929819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.929819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.929819 (E_RNA) where: Base-Base interactions energy: -655.649 where: short stacking energy: -288.290 Base-Backbone interact. energy: -0.659 local terms energy: -309.621459 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -86.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1079.316663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.916663 (E_RNA) where: Base-Base interactions energy: -649.881 where: short stacking energy: -277.980 Base-Backbone interact. energy: -0.698 local terms energy: -270.338234 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -82.118 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1013.388900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.388900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.388900 (E_RNA) where: Base-Base interactions energy: -597.020 where: short stacking energy: -257.464 Base-Backbone interact. energy: 0.024 local terms energy: -263.392670 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -71.855 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1001.916398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.916398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.316398 (E_RNA) where: Base-Base interactions energy: -574.428 where: short stacking energy: -242.354 Base-Backbone interact. energy: -0.459 local terms energy: -270.429104 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -931.758000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.758000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.158000 (E_RNA) where: Base-Base interactions energy: -521.029 where: short stacking energy: -212.506 Base-Backbone interact. energy: -0.392 local terms energy: -253.737078 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -937.011616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.011616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.211616 (E_RNA) where: Base-Base interactions energy: -555.416 where: short stacking energy: -225.316 Base-Backbone interact. energy: -0.886 local terms energy: -225.909077 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -883.136588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.136588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.736588 (E_RNA) where: Base-Base interactions energy: -496.370 where: short stacking energy: -201.136 Base-Backbone interact. energy: -0.889 local terms energy: -227.476732 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -837.947637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.947637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.947637 (E_RNA) where: Base-Base interactions energy: -460.800 where: short stacking energy: -172.180 Base-Backbone interact. energy: -2.272 local terms energy: -221.875732 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -829.382196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.382196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.982196 (E_RNA) where: Base-Base interactions energy: -495.467 where: short stacking energy: -188.076 Base-Backbone interact. energy: -1.702 local terms energy: -173.813240 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1121.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.301331 (E_RNA) where: Base-Base interactions energy: -685.855 where: short stacking energy: -291.550 Base-Backbone interact. energy: -0.891 local terms energy: -299.555580 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1100.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.763683 (E_RNA) where: Base-Base interactions energy: -667.343 where: short stacking energy: -283.589 Base-Backbone interact. energy: -1.084 local terms energy: -293.336722 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -83.883 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1095.071350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.071350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.671350 (E_RNA) where: Base-Base interactions energy: -663.956 where: short stacking energy: -278.822 Base-Backbone interact. energy: -0.476 local terms energy: -272.239028 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1021.113676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.113676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.513676 (E_RNA) where: Base-Base interactions energy: -595.831 where: short stacking energy: -238.779 Base-Backbone interact. energy: -0.303 local terms energy: -268.378972 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1003.052448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.052448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.052448 (E_RNA) where: Base-Base interactions energy: -597.300 where: short stacking energy: -255.857 Base-Backbone interact. energy: -0.065 local terms energy: -252.688104 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -939.094621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.094621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.694621 (E_RNA) where: Base-Base interactions energy: -549.768 where: short stacking energy: -217.129 Base-Backbone interact. energy: -1.154 local terms energy: -229.772897 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -951.120573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.120573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.520573 (E_RNA) where: Base-Base interactions energy: -542.760 where: short stacking energy: -231.821 Base-Backbone interact. energy: -0.127 local terms energy: -251.633908 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -866.606061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.606061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.606061 (E_RNA) where: Base-Base interactions energy: -495.394 where: short stacking energy: -196.748 Base-Backbone interact. energy: -0.835 local terms energy: -217.377360 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -875.639527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.639527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.839527 (E_RNA) where: Base-Base interactions energy: -493.255 where: short stacking energy: -212.371 Base-Backbone interact. energy: -1.049 local terms energy: -226.535341 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -836.911834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.911834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.111834 (E_RNA) where: Base-Base interactions energy: -471.802 where: short stacking energy: -180.724 Base-Backbone interact. energy: -0.514 local terms energy: -209.795694 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1124.161468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.161468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.761468 (E_RNA) where: Base-Base interactions energy: -669.283 where: short stacking energy: -291.738 Base-Backbone interact. energy: -0.309 local terms energy: -314.169300 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -98.200 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1134.956239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.956239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.756239 (E_RNA) where: Base-Base interactions energy: -702.475 where: short stacking energy: -286.025 Base-Backbone interact. energy: 0.374 local terms energy: -299.655260 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -84.598 Dist. restrs. and SS energy: -133.200 (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: 168 Temperature: 1.000000 Total energy: -1084.852861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.852861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.452861 (E_RNA) where: Base-Base interactions energy: -641.181 where: short stacking energy: -276.132 Base-Backbone interact. energy: -0.136 local terms energy: -285.136065 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1020.345705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.345705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.945705 (E_RNA) where: Base-Base interactions energy: -583.317 where: short stacking energy: -234.895 Base-Backbone interact. energy: -0.481 local terms energy: -278.147194 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -984.415187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.415187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.015187 (E_RNA) where: Base-Base interactions energy: -586.415 where: short stacking energy: -249.263 Base-Backbone interact. energy: -0.935 local terms energy: -247.665528 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: -149.400 (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: 168 Temperature: 1.150000 Total energy: -979.174733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.174733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.974733 (E_RNA) where: Base-Base interactions energy: -581.745 where: short stacking energy: -228.785 Base-Backbone interact. energy: -1.330 local terms energy: -244.899014 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -57.870 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -941.373265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.373265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.973265 (E_RNA) where: Base-Base interactions energy: -554.760 where: short stacking energy: -221.372 Base-Backbone interact. energy: -1.891 local terms energy: -226.322135 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -914.755134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.755134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.755134 (E_RNA) where: Base-Base interactions energy: -535.282 where: short stacking energy: -208.948 Base-Backbone interact. energy: 0.801 local terms energy: -227.274191 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -855.407278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.407278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.807278 (E_RNA) where: Base-Base interactions energy: -472.630 where: short stacking energy: -188.510 Base-Backbone interact. energy: 0.276 local terms energy: -226.453392 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -872.817846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.817846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.217846 (E_RNA) where: Base-Base interactions energy: -517.812 where: short stacking energy: -196.679 Base-Backbone interact. energy: -1.363 local terms energy: -197.042448 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1140.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.006814 (E_RNA) where: Base-Base interactions energy: -692.660 where: short stacking energy: -289.095 Base-Backbone interact. energy: -1.983 local terms energy: -305.364187 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -86.633 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1099.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.394254 (E_RNA) where: Base-Base interactions energy: -650.314 where: short stacking energy: -279.543 Base-Backbone interact. energy: -0.554 local terms energy: -292.526355 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1098.432574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.432574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.232574 (E_RNA) where: Base-Base interactions energy: -667.062 where: short stacking energy: -290.873 Base-Backbone interact. energy: -0.265 local terms energy: -297.905136 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -92.994 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1015.706670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.706670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.706670 (E_RNA) where: Base-Base interactions energy: -577.586 where: short stacking energy: -248.416 Base-Backbone interact. energy: -0.274 local terms energy: -284.846779 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1043.109879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.109879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.309879 (E_RNA) where: Base-Base interactions energy: -624.843 where: short stacking energy: -249.109 Base-Backbone interact. energy: -0.371 local terms energy: -263.095904 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -955.042053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.042053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.042053 (E_RNA) where: Base-Base interactions energy: -555.829 where: short stacking energy: -227.037 Base-Backbone interact. energy: -0.702 local terms energy: -245.511008 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -938.029258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.029258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.429258 (E_RNA) where: Base-Base interactions energy: -548.182 where: short stacking energy: -226.634 Base-Backbone interact. energy: 0.848 local terms energy: -234.095091 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -892.846637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.846637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.246637 (E_RNA) where: Base-Base interactions energy: -517.191 where: short stacking energy: -206.144 Base-Backbone interact. energy: -0.743 local terms energy: -218.312135 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -842.642146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.642146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.642146 (E_RNA) where: Base-Base interactions energy: -463.652 where: short stacking energy: -183.423 Base-Backbone interact. energy: -0.572 local terms energy: -225.417938 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -861.884062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.884062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.484062 (E_RNA) where: Base-Base interactions energy: -522.491 where: short stacking energy: -211.421 Base-Backbone interact. energy: -0.764 local terms energy: -189.229483 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1147.814229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.814229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.214229 (E_RNA) where: Base-Base interactions energy: -701.861 where: short stacking energy: -298.184 Base-Backbone interact. energy: -1.703 local terms energy: -305.650976 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1086.011861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.011861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.611861 (E_RNA) where: Base-Base interactions energy: -630.378 where: short stacking energy: -268.418 Base-Backbone interact. energy: -0.610 local terms energy: -296.623498 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -85.893 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1086.296825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.296825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.096825 (E_RNA) where: Base-Base interactions energy: -661.522 where: short stacking energy: -282.725 Base-Backbone interact. energy: -0.249 local terms energy: -291.325968 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -84.510 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1014.543539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.543539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.543539 (E_RNA) where: Base-Base interactions energy: -584.217 where: short stacking energy: -265.113 Base-Backbone interact. energy: -0.826 local terms energy: -276.500858 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -983.462907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.462907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.062907 (E_RNA) where: Base-Base interactions energy: -562.725 where: short stacking energy: -228.638 Base-Backbone interact. energy: 1.041 local terms energy: -263.378487 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -999.568258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.568258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.568258 (E_RNA) where: Base-Base interactions energy: -592.609 where: short stacking energy: -240.030 Base-Backbone interact. energy: 2.934 local terms energy: -256.892503 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -887.626336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.626336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.826336 (E_RNA) where: Base-Base interactions energy: -516.357 where: short stacking energy: -194.113 Base-Backbone interact. energy: -0.293 local terms energy: -216.176317 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -886.659388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.659388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.859388 (E_RNA) where: Base-Base interactions energy: -498.190 where: short stacking energy: -190.807 Base-Backbone interact. energy: -1.510 local terms energy: -232.159416 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -828.434219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.434219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.634219 (E_RNA) where: Base-Base interactions energy: -458.383 where: short stacking energy: -186.555 Base-Backbone interact. energy: 1.259 local terms energy: -216.509983 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -852.126472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.126472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.726472 (E_RNA) where: Base-Base interactions energy: -478.024 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.436 local terms energy: -215.266872 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1152.390473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.390473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.790473 (E_RNA) where: Base-Base interactions energy: -703.208 where: short stacking energy: -297.237 Base-Backbone interact. energy: -0.166 local terms energy: -310.416053 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1124.763774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.763774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.163774 (E_RNA) where: Base-Base interactions energy: -676.798 where: short stacking energy: -299.597 Base-Backbone interact. energy: -1.281 local terms energy: -290.084876 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1095.653976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.653976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.853976 (E_RNA) where: Base-Base interactions energy: -670.346 where: short stacking energy: -296.807 Base-Backbone interact. energy: -0.269 local terms energy: -288.239452 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1015.637995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.637995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.837995 (E_RNA) where: Base-Base interactions energy: -597.090 where: short stacking energy: -246.170 Base-Backbone interact. energy: 3.580 local terms energy: -267.328436 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -70.279 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -960.641118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.641118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.041118 (E_RNA) where: Base-Base interactions energy: -560.135 where: short stacking energy: -232.962 Base-Backbone interact. energy: 0.302 local terms energy: -244.208022 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -963.968312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.968312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.368312 (E_RNA) where: Base-Base interactions energy: -562.073 where: short stacking energy: -238.588 Base-Backbone interact. energy: -1.331 local terms energy: -243.965054 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: -156.600 (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: 171 Temperature: 1.200000 Total energy: -896.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.179256 (E_RNA) where: Base-Base interactions energy: -503.343 where: short stacking energy: -196.192 Base-Backbone interact. energy: -1.101 local terms energy: -235.735201 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -885.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.364697 (E_RNA) where: Base-Base interactions energy: -506.218 where: short stacking energy: -195.855 Base-Backbone interact. energy: -0.628 local terms energy: -227.518418 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -828.424393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.424393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.024393 (E_RNA) where: Base-Base interactions energy: -476.151 where: short stacking energy: -190.457 Base-Backbone interact. energy: -1.004 local terms energy: -201.869885 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -846.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.326782 (E_RNA) where: Base-Base interactions energy: -472.223 where: short stacking energy: -193.190 Base-Backbone interact. energy: -0.556 local terms energy: -220.548344 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1144.548606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.548606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.148606 (E_RNA) where: Base-Base interactions energy: -700.604 where: short stacking energy: -302.205 Base-Backbone interact. energy: -0.920 local terms energy: -302.624901 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -85.603 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1107.135096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.135096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.535096 (E_RNA) where: Base-Base interactions energy: -651.848 where: short stacking energy: -278.454 Base-Backbone interact. energy: -0.260 local terms energy: -298.426987 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1104.794152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.794152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.994152 (E_RNA) where: Base-Base interactions energy: -685.370 where: short stacking energy: -289.341 Base-Backbone interact. energy: 0.363 local terms energy: -282.987366 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1034.201606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.201606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.801606 (E_RNA) where: Base-Base interactions energy: -623.898 where: short stacking energy: -269.418 Base-Backbone interact. energy: -0.211 local terms energy: -251.692137 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -981.140996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.140996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.940996 (E_RNA) where: Base-Base interactions energy: -582.658 where: short stacking energy: -246.428 Base-Backbone interact. energy: -1.463 local terms energy: -245.820426 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -925.312559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.312559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.712559 (E_RNA) where: Base-Base interactions energy: -517.561 where: short stacking energy: -211.276 Base-Backbone interact. energy: -1.094 local terms energy: -250.057254 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -912.466787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.466787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.666787 (E_RNA) where: Base-Base interactions energy: -511.764 where: short stacking energy: -219.027 Base-Backbone interact. energy: -0.681 local terms energy: -245.222165 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -878.959901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.959901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.959901 (E_RNA) where: Base-Base interactions energy: -501.579 where: short stacking energy: -187.083 Base-Backbone interact. energy: -1.245 local terms energy: -223.135439 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -56.756 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -854.584791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.784791 (E_RNA) where: Base-Base interactions energy: -480.669 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.298 local terms energy: -218.817476 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -873.737051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.737051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.337051 (E_RNA) where: Base-Base interactions energy: -489.174 where: short stacking energy: -197.705 Base-Backbone interact. energy: -1.256 local terms energy: -233.907234 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1142.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.321877 (E_RNA) where: Base-Base interactions energy: -701.203 where: short stacking energy: -293.513 Base-Backbone interact. energy: -1.726 local terms energy: -302.392528 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1080.229547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.229547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.629547 (E_RNA) where: Base-Base interactions energy: -653.641 where: short stacking energy: -275.475 Base-Backbone interact. energy: -0.064 local terms energy: -269.924295 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -82.126 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1075.695923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.695923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.695923 (E_RNA) where: Base-Base interactions energy: -654.418 where: short stacking energy: -274.876 Base-Backbone interact. energy: -0.954 local terms energy: -285.323810 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: -135.000 (S_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: -1048.070063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.070063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.270063 (E_RNA) where: Base-Base interactions energy: -618.156 where: short stacking energy: -266.457 Base-Backbone interact. energy: -0.192 local terms energy: -274.922358 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -977.448415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.448415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.048415 (E_RNA) where: Base-Base interactions energy: -577.536 where: short stacking energy: -235.944 Base-Backbone interact. energy: -0.072 local terms energy: -241.440093 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -158.400 (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: 173 Temperature: 1.150000 Total energy: -949.629481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.629481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.229481 (E_RNA) where: Base-Base interactions energy: -551.968 where: short stacking energy: -228.403 Base-Backbone interact. energy: -1.306 local terms energy: -237.955125 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -896.856556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.856556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.256556 (E_RNA) where: Base-Base interactions energy: -522.307 where: short stacking energy: -219.344 Base-Backbone interact. energy: 0.388 local terms energy: -218.337212 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -896.564781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.564781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.564781 (E_RNA) where: Base-Base interactions energy: -521.276 where: short stacking energy: -217.448 Base-Backbone interact. energy: -0.904 local terms energy: -221.384373 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -828.156924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.156924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.556924 (E_RNA) where: Base-Base interactions energy: -459.932 where: short stacking energy: -181.462 Base-Backbone interact. energy: -0.872 local terms energy: -210.753657 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -811.769004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.769004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.969004 (E_RNA) where: Base-Base interactions energy: -457.802 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.830 local terms energy: -198.337407 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1136.706997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.706997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.306997 (E_RNA) where: Base-Base interactions energy: -712.096 where: short stacking energy: -299.082 Base-Backbone interact. energy: -0.464 local terms energy: -283.746639 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -86.898 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1081.535436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.535436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.135436 (E_RNA) where: Base-Base interactions energy: -627.544 where: short stacking energy: -270.705 Base-Backbone interact. energy: 2.988 local terms energy: -298.579217 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -65.535 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1070.586687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.586687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.786687 (E_RNA) where: Base-Base interactions energy: -635.599 where: short stacking energy: -277.832 Base-Backbone interact. energy: -1.651 local terms energy: -278.536467 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: -154.800 (S_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: 174 Temperature: 1.050000 Total energy: -1063.675278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.675278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.875278 (E_RNA) where: Base-Base interactions energy: -636.705 where: short stacking energy: -275.435 Base-Backbone interact. energy: -0.570 local terms energy: -289.600208 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -991.455238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.455238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.255238 (E_RNA) where: Base-Base interactions energy: -572.537 where: short stacking energy: -236.244 Base-Backbone interact. energy: -0.605 local terms energy: -267.113351 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -938.986072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.986072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.186072 (E_RNA) where: Base-Base interactions energy: -545.832 where: short stacking energy: -217.745 Base-Backbone interact. energy: -0.910 local terms energy: -237.444287 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -884.220761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.620761 (E_RNA) where: Base-Base interactions energy: -499.203 where: short stacking energy: -192.373 Base-Backbone interact. energy: -2.489 local terms energy: -234.928979 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -931.111614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.111614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.511614 (E_RNA) where: Base-Base interactions energy: -545.546 where: short stacking energy: -217.738 Base-Backbone interact. energy: -1.282 local terms energy: -227.683976 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -855.258679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.258679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.258679 (E_RNA) where: Base-Base interactions energy: -484.682 where: short stacking energy: -195.408 Base-Backbone interact. energy: -0.300 local terms energy: -217.276905 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -801.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.625497 (E_RNA) where: Base-Base interactions energy: -464.612 where: short stacking energy: -178.987 Base-Backbone interact. energy: 0.847 local terms energy: -186.859637 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1143.697699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.697699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.097699 (E_RNA) where: Base-Base interactions energy: -706.186 where: short stacking energy: -286.064 Base-Backbone interact. energy: -1.580 local terms energy: -297.331579 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1082.200677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.200677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.800677 (E_RNA) where: Base-Base interactions energy: -635.003 where: short stacking energy: -273.068 Base-Backbone interact. energy: -0.525 local terms energy: -288.273496 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1050.282222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.282222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.882222 (E_RNA) where: Base-Base interactions energy: -608.959 where: short stacking energy: -254.234 Base-Backbone interact. energy: -0.121 local terms energy: -282.801971 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -74.551 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1044.355583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.355583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.355583 (E_RNA) where: Base-Base interactions energy: -646.530 where: short stacking energy: -255.434 Base-Backbone interact. energy: -1.156 local terms energy: -261.669251 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -74.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -968.109300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.109300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.109300 (E_RNA) where: Base-Base interactions energy: -559.468 where: short stacking energy: -234.677 Base-Backbone interact. energy: -0.248 local terms energy: -255.392795 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -939.536993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.536993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.736993 (E_RNA) where: Base-Base interactions energy: -554.923 where: short stacking energy: -206.420 Base-Backbone interact. energy: -0.926 local terms energy: -228.888048 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -905.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.271309 (E_RNA) where: Base-Base interactions energy: -542.831 where: short stacking energy: -209.460 Base-Backbone interact. energy: -1.378 local terms energy: -205.062087 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -896.220118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.220118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.220118 (E_RNA) where: Base-Base interactions energy: -520.367 where: short stacking energy: -209.100 Base-Backbone interact. energy: -0.265 local terms energy: -222.588137 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -849.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.702684 (E_RNA) where: Base-Base interactions energy: -484.057 where: short stacking energy: -209.883 Base-Backbone interact. energy: -0.549 local terms energy: -210.096799 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -843.454901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.454901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.454901 (E_RNA) where: Base-Base interactions energy: -497.537 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.784 local terms energy: -192.133818 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1150.951862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.951862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.751862 (E_RNA) where: Base-Base interactions energy: -710.091 where: short stacking energy: -291.334 Base-Backbone interact. energy: -0.884 local terms energy: -297.777792 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1071.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.104067 (E_RNA) where: Base-Base interactions energy: -623.260 where: short stacking energy: -273.667 Base-Backbone interact. energy: 0.215 local terms energy: -290.058577 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1064.078658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.078658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.478658 (E_RNA) where: Base-Base interactions energy: -626.015 where: short stacking energy: -277.471 Base-Backbone interact. energy: -0.434 local terms energy: -281.029266 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -79.795 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1065.994739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.994739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.194739 (E_RNA) where: Base-Base interactions energy: -652.405 where: short stacking energy: -267.213 Base-Backbone interact. energy: -1.718 local terms energy: -275.071770 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -977.139050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.139050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.739050 (E_RNA) where: Base-Base interactions energy: -580.792 where: short stacking energy: -239.613 Base-Backbone interact. energy: -0.894 local terms energy: -246.052556 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: -149.400 (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: 176 Temperature: 1.150000 Total energy: -931.398955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.398955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.998955 (E_RNA) where: Base-Base interactions energy: -534.447 where: short stacking energy: -208.552 Base-Backbone interact. energy: 0.044 local terms energy: -238.596199 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -909.234361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.234361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.634361 (E_RNA) where: Base-Base interactions energy: -510.438 where: short stacking energy: -207.593 Base-Backbone interact. energy: -1.308 local terms energy: -240.888294 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -884.227523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.227523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.627523 (E_RNA) where: Base-Base interactions energy: -516.976 where: short stacking energy: -191.213 Base-Backbone interact. energy: -2.235 local terms energy: -208.416787 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -842.189649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.189649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.589649 (E_RNA) where: Base-Base interactions energy: -488.974 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.516 local terms energy: -196.099787 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -859.805273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.805273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.005273 (E_RNA) where: Base-Base interactions energy: -492.886 where: short stacking energy: -189.267 Base-Backbone interact. energy: -1.678 local terms energy: -210.440635 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1144.384669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.384669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.184669 (E_RNA) where: Base-Base interactions energy: -709.132 where: short stacking energy: -287.695 Base-Backbone interact. energy: -0.729 local terms energy: -292.322852 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -85.365 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1080.102169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.102169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.702169 (E_RNA) where: Base-Base interactions energy: -642.376 where: short stacking energy: -270.286 Base-Backbone interact. energy: -0.964 local terms energy: -278.361861 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1048.602676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.602676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.002676 (E_RNA) where: Base-Base interactions energy: -621.885 where: short stacking energy: -251.542 Base-Backbone interact. energy: -1.201 local terms energy: -268.916378 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1017.760427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.760427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.160427 (E_RNA) where: Base-Base interactions energy: -596.738 where: short stacking energy: -242.424 Base-Backbone interact. energy: -0.336 local terms energy: -264.086762 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -156.600 (S_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: -1048.252283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.252283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.252283 (E_RNA) where: Base-Base interactions energy: -657.833 where: short stacking energy: -282.196 Base-Backbone interact. energy: -0.579 local terms energy: -254.840241 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -944.657547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.657547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.057547 (E_RNA) where: Base-Base interactions energy: -555.237 where: short stacking energy: -215.264 Base-Backbone interact. energy: -0.296 local terms energy: -232.525083 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -917.256606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.256606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.256606 (E_RNA) where: Base-Base interactions energy: -527.368 where: short stacking energy: -214.177 Base-Backbone interact. energy: -0.054 local terms energy: -236.834722 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: -153.000 (S_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: 177 Temperature: 1.250000 Total energy: -863.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882326 (E_RNA) where: Base-Base interactions energy: -485.375 where: short stacking energy: -181.478 Base-Backbone interact. energy: -0.916 local terms energy: -218.591627 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: -158.400 (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: 177 Temperature: 1.300000 Total energy: -862.127223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.127223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.127223 (E_RNA) where: Base-Base interactions energy: -512.152 where: short stacking energy: -203.951 Base-Backbone interact. energy: -0.073 local terms energy: -196.901527 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -834.569741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.569741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.169741 (E_RNA) where: Base-Base interactions energy: -469.414 where: short stacking energy: -175.420 Base-Backbone interact. energy: -1.182 local terms energy: -205.573594 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1150.176367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.176367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.576367 (E_RNA) where: Base-Base interactions energy: -710.748 where: short stacking energy: -297.694 Base-Backbone interact. energy: -1.060 local terms energy: -299.768618 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1083.758731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.158731 (E_RNA) where: Base-Base interactions energy: -641.727 where: short stacking energy: -271.807 Base-Backbone interact. energy: -0.873 local terms energy: -284.559490 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1047.432421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.432421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.032421 (E_RNA) where: Base-Base interactions energy: -621.667 where: short stacking energy: -254.186 Base-Backbone interact. energy: -1.044 local terms energy: -266.321323 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -73.508 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1062.877102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.877102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.277102 (E_RNA) where: Base-Base interactions energy: -629.200 where: short stacking energy: -284.450 Base-Backbone interact. energy: -1.393 local terms energy: -275.684917 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: -156.600 (S_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: 178 Temperature: 1.100000 Total energy: -1043.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.329750 (E_RNA) where: Base-Base interactions energy: -638.198 where: short stacking energy: -270.769 Base-Backbone interact. energy: 0.489 local terms energy: -270.620693 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -975.336504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.336504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.736504 (E_RNA) where: Base-Base interactions energy: -563.358 where: short stacking energy: -234.687 Base-Backbone interact. energy: -0.639 local terms energy: -254.739831 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -935.112567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.112567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.712567 (E_RNA) where: Base-Base interactions energy: -527.674 where: short stacking energy: -212.368 Base-Backbone interact. energy: -0.914 local terms energy: -248.123983 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -847.610676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.210676 (E_RNA) where: Base-Base interactions energy: -490.474 where: short stacking energy: -183.219 Base-Backbone interact. energy: -1.085 local terms energy: -206.652070 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: -149.400 (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: 178 Temperature: 1.300000 Total energy: -868.466472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.466472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.066472 (E_RNA) where: Base-Base interactions energy: -506.131 where: short stacking energy: -196.203 Base-Backbone interact. energy: 1.171 local terms energy: -205.106365 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -825.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.477058 (E_RNA) where: Base-Base interactions energy: -476.687 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.856 local terms energy: -190.933669 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1154.452220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.452220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.052220 (E_RNA) where: Base-Base interactions energy: -700.530 where: short stacking energy: -306.548 Base-Backbone interact. energy: -0.229 local terms energy: -313.292965 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -87.967 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1074.708606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.308606 (E_RNA) where: Base-Base interactions energy: -629.363 where: short stacking energy: -264.557 Base-Backbone interact. energy: 0.795 local terms energy: -287.740440 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -62.485 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1050.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.332575 (E_RNA) where: Base-Base interactions energy: -619.538 where: short stacking energy: -270.192 Base-Backbone interact. energy: 2.068 local terms energy: -276.862684 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1055.572598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.572598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.972598 (E_RNA) where: Base-Base interactions energy: -623.106 where: short stacking energy: -264.093 Base-Backbone interact. energy: -0.749 local terms energy: -275.117240 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -79.595 Dist. restrs. and SS energy: -156.600 (S_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: 179 Temperature: 1.100000 Total energy: -1048.471100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.471100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.671100 (E_RNA) where: Base-Base interactions energy: -629.857 where: short stacking energy: -266.552 Base-Backbone interact. energy: -1.039 local terms energy: -280.775009 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -88.216 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -962.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.182286 (E_RNA) where: Base-Base interactions energy: -557.196 where: short stacking energy: -224.923 Base-Backbone interact. energy: -1.304 local terms energy: -245.682418 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -951.864493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.864493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.864493 (E_RNA) where: Base-Base interactions energy: -564.864 where: short stacking energy: -248.106 Base-Backbone interact. energy: -0.284 local terms energy: -233.717357 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -854.040411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.040411 (E_RNA) where: Base-Base interactions energy: -486.779 where: short stacking energy: -206.959 Base-Backbone interact. energy: -1.860 local terms energy: -212.401003 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -856.162270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.162270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.762270 (E_RNA) where: Base-Base interactions energy: -506.515 where: short stacking energy: -204.953 Base-Backbone interact. energy: -0.115 local terms energy: -191.132661 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -836.472930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.472930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.872930 (E_RNA) where: Base-Base interactions energy: -475.399 where: short stacking energy: -190.991 Base-Backbone interact. energy: -1.841 local terms energy: -202.632802 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1131.732332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.732332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.132332 (E_RNA) where: Base-Base interactions energy: -691.320 where: short stacking energy: -292.724 Base-Backbone interact. energy: -0.970 local terms energy: -300.842461 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1075.211337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.211337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.611337 (E_RNA) where: Base-Base interactions energy: -641.386 where: short stacking energy: -262.875 Base-Backbone interact. energy: -1.430 local terms energy: -275.795696 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1075.711602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.711602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.111602 (E_RNA) where: Base-Base interactions energy: -632.476 where: short stacking energy: -271.159 Base-Backbone interact. energy: 1.188 local terms energy: -287.823289 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -66.452 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -76.979 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1040.730949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.730949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.130949 (E_RNA) where: Base-Base interactions energy: -620.466 where: short stacking energy: -260.590 Base-Backbone interact. energy: -0.109 local terms energy: -263.556360 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: -156.600 (S_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: 180 Temperature: 1.100000 Total energy: -1055.928220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.928220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.128220 (E_RNA) where: Base-Base interactions energy: -633.069 where: short stacking energy: -256.625 Base-Backbone interact. energy: -1.782 local terms energy: -284.277654 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -974.192104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.192104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.392104 (E_RNA) where: Base-Base interactions energy: -575.893 where: short stacking energy: -227.677 Base-Backbone interact. energy: -0.348 local terms energy: -243.151437 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -923.296061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.296061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.696061 (E_RNA) where: Base-Base interactions energy: -546.241 where: short stacking energy: -208.100 Base-Backbone interact. energy: -1.129 local terms energy: -219.325757 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -888.640804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.640804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.240804 (E_RNA) where: Base-Base interactions energy: -499.216 where: short stacking energy: -199.937 Base-Backbone interact. energy: -1.856 local terms energy: -229.168145 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -859.013306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.013306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.413306 (E_RNA) where: Base-Base interactions energy: -493.407 where: short stacking energy: -175.011 Base-Backbone interact. energy: -2.419 local terms energy: -206.587418 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -852.784021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.784021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.984021 (E_RNA) where: Base-Base interactions energy: -476.513 where: short stacking energy: -185.232 Base-Backbone interact. energy: 0.963 local terms energy: -222.434095 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1151.044803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.044803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.844803 (E_RNA) where: Base-Base interactions energy: -702.178 where: short stacking energy: -314.663 Base-Backbone interact. energy: -1.390 local terms energy: -305.276191 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -90.162 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1087.073846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.073846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.473846 (E_RNA) where: Base-Base interactions energy: -659.507 where: short stacking energy: -277.410 Base-Backbone interact. energy: -1.232 local terms energy: -269.734831 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1056.907142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.907142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.307142 (E_RNA) where: Base-Base interactions energy: -620.811 where: short stacking energy: -255.326 Base-Backbone interact. energy: -0.882 local terms energy: -278.614135 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1078.399686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.399686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.599686 (E_RNA) where: Base-Base interactions energy: -669.469 where: short stacking energy: -277.411 Base-Backbone interact. energy: -0.085 local terms energy: -272.045300 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -79.566 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1014.154843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.154843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.354843 (E_RNA) where: Base-Base interactions energy: -588.888 where: short stacking energy: -237.573 Base-Backbone interact. energy: -2.015 local terms energy: -268.452594 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -932.579455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.579455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.979455 (E_RNA) where: Base-Base interactions energy: -533.124 where: short stacking energy: -215.038 Base-Backbone interact. energy: -2.264 local terms energy: -240.591940 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -935.150285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.150285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.550285 (E_RNA) where: Base-Base interactions energy: -535.056 where: short stacking energy: -212.528 Base-Backbone interact. energy: -1.254 local terms energy: -242.240357 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -865.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.673759 (E_RNA) where: Base-Base interactions energy: -505.125 where: short stacking energy: -214.200 Base-Backbone interact. energy: 2.058 local terms energy: -209.607078 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -867.505196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.505196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.505196 (E_RNA) where: Base-Base interactions energy: -480.235 where: short stacking energy: -194.252 Base-Backbone interact. energy: -0.552 local terms energy: -233.717839 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -856.196205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.196205 (E_RNA) where: Base-Base interactions energy: -478.524 where: short stacking energy: -184.464 Base-Backbone interact. energy: -1.879 local terms energy: -222.793641 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1132.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.153277 (E_RNA) where: Base-Base interactions energy: -690.225 where: short stacking energy: -291.508 Base-Backbone interact. energy: -0.099 local terms energy: -305.828834 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -85.666 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1084.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.994028 (E_RNA) where: Base-Base interactions energy: -646.385 where: short stacking energy: -269.984 Base-Backbone interact. energy: -0.745 local terms energy: -278.864202 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1106.282588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.282588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.482588 (E_RNA) where: Base-Base interactions energy: -679.923 where: short stacking energy: -280.037 Base-Backbone interact. energy: 0.414 local terms energy: -289.973219 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: -136.800 (S_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: 182 Temperature: 1.050000 Total energy: -1051.820951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.820951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.020951 (E_RNA) where: Base-Base interactions energy: -619.641 where: short stacking energy: -258.856 Base-Backbone interact. energy: -1.618 local terms energy: -275.761972 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1021.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.713288 (E_RNA) where: Base-Base interactions energy: -595.013 where: short stacking energy: -260.684 Base-Backbone interact. energy: -0.400 local terms energy: -273.300865 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -74.657 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -932.593593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.593593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.793593 (E_RNA) where: Base-Base interactions energy: -542.012 where: short stacking energy: -203.138 Base-Backbone interact. energy: 0.717 local terms energy: -236.499116 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -905.519728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.519728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.119728 (E_RNA) where: Base-Base interactions energy: -511.066 where: short stacking energy: -221.246 Base-Backbone interact. energy: 0.203 local terms energy: -236.257410 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -871.660502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.660502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.060502 (E_RNA) where: Base-Base interactions energy: -512.151 where: short stacking energy: -203.640 Base-Backbone interact. energy: -1.529 local terms energy: -201.380208 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -824.740845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.740845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.140845 (E_RNA) where: Base-Base interactions energy: -462.753 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.008 local terms energy: -205.380035 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -843.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.504359 (E_RNA) where: Base-Base interactions energy: -502.078 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.166 local terms energy: -184.260612 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1126.981735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.381735 (E_RNA) where: Base-Base interactions energy: -685.066 where: short stacking energy: -288.539 Base-Backbone interact. energy: -0.274 local terms energy: -303.041657 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1138.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.272578 (E_RNA) where: Base-Base interactions energy: -702.913 where: short stacking energy: -307.175 Base-Backbone interact. energy: -0.178 local terms energy: -300.182126 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1066.642217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.642217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.242217 (E_RNA) where: Base-Base interactions energy: -633.469 where: short stacking energy: -256.166 Base-Backbone interact. energy: -1.146 local terms energy: -273.627489 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1031.073547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.073547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.473547 (E_RNA) where: Base-Base interactions energy: -604.920 where: short stacking energy: -248.203 Base-Backbone interact. energy: -0.615 local terms energy: -268.938532 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1009.943214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.943214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.543214 (E_RNA) where: Base-Base interactions energy: -597.798 where: short stacking energy: -242.899 Base-Backbone interact. energy: -0.017 local terms energy: -253.727847 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: -158.400 (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: 183 Temperature: 1.150000 Total energy: -902.295632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.295632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.295632 (E_RNA) where: Base-Base interactions energy: -532.000 where: short stacking energy: -207.701 Base-Backbone interact. energy: -0.182 local terms energy: -217.113736 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -924.430118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.430118 (E_RNA) where: Base-Base interactions energy: -544.197 where: short stacking energy: -202.898 Base-Backbone interact. energy: -0.380 local terms energy: -226.853791 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: -153.000 (S_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: 183 Temperature: 1.250000 Total energy: -845.344725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.344725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.544725 (E_RNA) where: Base-Base interactions energy: -493.432 where: short stacking energy: -197.048 Base-Backbone interact. energy: -0.705 local terms energy: -196.407413 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -861.867648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.867648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.867648 (E_RNA) where: Base-Base interactions energy: -475.461 where: short stacking energy: -195.727 Base-Backbone interact. energy: -0.925 local terms energy: -232.481822 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -811.768013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368013 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.781 local terms energy: -213.288234 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1146.152010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.152010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.752010 (E_RNA) where: Base-Base interactions energy: -707.743 where: short stacking energy: -306.040 Base-Backbone interact. energy: 0.294 local terms energy: -298.302978 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1121.421759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.421759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.421759 (E_RNA) where: Base-Base interactions energy: -685.632 where: short stacking energy: -287.027 Base-Backbone interact. energy: -0.557 local terms energy: -300.233198 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -88.615 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1041.991326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.991326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.191326 (E_RNA) where: Base-Base interactions energy: -605.382 where: short stacking energy: -256.206 Base-Backbone interact. energy: -0.624 local terms energy: -281.184751 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -71.459 Dist. restrs. and SS energy: -154.800 (S_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: 184 Temperature: 1.050000 Total energy: -1030.475598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.475598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.075598 (E_RNA) where: Base-Base interactions energy: -599.860 where: short stacking energy: -257.995 Base-Backbone interact. energy: -0.650 local terms energy: -271.565596 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1020.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.338378 (E_RNA) where: Base-Base interactions energy: -615.109 where: short stacking energy: -256.010 Base-Backbone interact. energy: -0.781 local terms energy: -249.449208 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -923.634435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.634435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.034435 (E_RNA) where: Base-Base interactions energy: -540.391 where: short stacking energy: -203.923 Base-Backbone interact. energy: -1.910 local terms energy: -224.733948 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -955.979424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.979424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.379424 (E_RNA) where: Base-Base interactions energy: -572.457 where: short stacking energy: -234.532 Base-Backbone interact. energy: -0.048 local terms energy: -226.874605 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -867.970821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.970821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.170821 (E_RNA) where: Base-Base interactions energy: -487.611 where: short stacking energy: -202.404 Base-Backbone interact. energy: -0.771 local terms energy: -224.788323 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -844.271842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.271842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.671842 (E_RNA) where: Base-Base interactions energy: -486.178 where: short stacking energy: -185.792 Base-Backbone interact. energy: -1.025 local terms energy: -200.468633 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -822.833999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.833999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.833999 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -178.782 Base-Backbone interact. energy: 4.773 local terms energy: -214.029615 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1140.372970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.372970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.172970 (E_RNA) where: Base-Base interactions energy: -703.417 where: short stacking energy: -295.332 Base-Backbone interact. energy: -0.478 local terms energy: -294.277942 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1090.789745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.789745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.389745 (E_RNA) where: Base-Base interactions energy: -646.654 where: short stacking energy: -278.244 Base-Backbone interact. energy: -1.711 local terms energy: -284.025079 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1104.620372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.620372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.420372 (E_RNA) where: Base-Base interactions energy: -671.392 where: short stacking energy: -277.441 Base-Backbone interact. energy: -0.202 local terms energy: -299.826517 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -88.630 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1012.144836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.144836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.344836 (E_RNA) where: Base-Base interactions energy: -593.720 where: short stacking energy: -256.858 Base-Backbone interact. energy: -1.634 local terms energy: -261.990166 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -987.642643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.642643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.242643 (E_RNA) where: Base-Base interactions energy: -587.224 where: short stacking energy: -267.218 Base-Backbone interact. energy: -0.309 local terms energy: -241.710508 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -966.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.026316 (E_RNA) where: Base-Base interactions energy: -560.533 where: short stacking energy: -224.941 Base-Backbone interact. energy: 0.380 local terms energy: -247.873524 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -898.082586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.082586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.282586 (E_RNA) where: Base-Base interactions energy: -517.731 where: short stacking energy: -223.574 Base-Backbone interact. energy: -1.985 local terms energy: -223.566611 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -889.884755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.884755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.884755 (E_RNA) where: Base-Base interactions energy: -499.742 where: short stacking energy: -195.669 Base-Backbone interact. energy: -0.429 local terms energy: -236.714090 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -866.755333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.755333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.955333 (E_RNA) where: Base-Base interactions energy: -490.383 where: short stacking energy: -201.234 Base-Backbone interact. energy: -0.797 local terms energy: -220.775378 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -821.202547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.202547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.402547 (E_RNA) where: Base-Base interactions energy: -465.955 where: short stacking energy: -173.526 Base-Backbone interact. energy: -1.933 local terms energy: -198.514841 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1150.399958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.399958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.199958 (E_RNA) where: Base-Base interactions energy: -705.083 where: short stacking energy: -295.323 Base-Backbone interact. energy: -0.592 local terms energy: -302.525070 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -88.473 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1105.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.673371 (E_RNA) where: Base-Base interactions energy: -660.345 where: short stacking energy: -280.987 Base-Backbone interact. energy: -1.158 local terms energy: -289.171172 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -83.220 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1117.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.733138 (E_RNA) where: Base-Base interactions energy: -694.494 where: short stacking energy: -285.878 Base-Backbone interact. energy: -0.515 local terms energy: -287.724039 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -81.630 Dist. restrs. and SS energy: -135.000 (S_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: 186 Temperature: 1.050000 Total energy: -1011.974141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.974141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.974141 (E_RNA) where: Base-Base interactions energy: -586.430 where: short stacking energy: -255.184 Base-Backbone interact. energy: -1.301 local terms energy: -271.242645 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -994.833239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.833239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.433239 (E_RNA) where: Base-Base interactions energy: -581.919 where: short stacking energy: -233.037 Base-Backbone interact. energy: 0.081 local terms energy: -254.596136 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -996.556149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.556149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.956149 (E_RNA) where: Base-Base interactions energy: -583.634 where: short stacking energy: -242.291 Base-Backbone interact. energy: -0.748 local terms energy: -264.574502 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -905.615950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.615950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.815950 (E_RNA) where: Base-Base interactions energy: -536.224 where: short stacking energy: -216.095 Base-Backbone interact. energy: 1.698 local terms energy: -216.289470 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -875.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.324221 (E_RNA) where: Base-Base interactions energy: -501.971 where: short stacking energy: -213.136 Base-Backbone interact. energy: 0.895 local terms energy: -219.248550 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -835.688009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.688009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.288009 (E_RNA) where: Base-Base interactions energy: -477.348 where: short stacking energy: -184.767 Base-Backbone interact. energy: -1.527 local terms energy: -198.412781 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -828.888539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.888539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.088539 (E_RNA) where: Base-Base interactions energy: -475.508 where: short stacking energy: -183.474 Base-Backbone interact. energy: -0.509 local terms energy: -198.072133 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1145.766817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.766817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.366817 (E_RNA) where: Base-Base interactions energy: -696.217 where: short stacking energy: -300.590 Base-Backbone interact. energy: -0.516 local terms energy: -308.633544 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1115.556563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.556563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.756563 (E_RNA) where: Base-Base interactions energy: -672.646 where: short stacking energy: -278.804 Base-Backbone interact. energy: -1.607 local terms energy: -304.503932 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1092.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.938288 (E_RNA) where: Base-Base interactions energy: -646.758 where: short stacking energy: -256.558 Base-Backbone interact. energy: -0.233 local terms energy: -288.947289 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -77.605 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -992.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.898373 (E_RNA) where: Base-Base interactions energy: -575.868 where: short stacking energy: -245.082 Base-Backbone interact. energy: -2.672 local terms energy: -255.357763 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -980.509929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.509929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.909929 (E_RNA) where: Base-Base interactions energy: -575.616 where: short stacking energy: -258.830 Base-Backbone interact. energy: -0.431 local terms energy: -247.863009 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -939.992351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.992351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.192351 (E_RNA) where: Base-Base interactions energy: -541.753 where: short stacking energy: -219.808 Base-Backbone interact. energy: 0.057 local terms energy: -243.495916 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -910.483318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.483318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.883318 (E_RNA) where: Base-Base interactions energy: -515.171 where: short stacking energy: -200.004 Base-Backbone interact. energy: -0.403 local terms energy: -238.308834 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -878.389132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.389132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.589132 (E_RNA) where: Base-Base interactions energy: -480.880 where: short stacking energy: -196.838 Base-Backbone interact. energy: -0.446 local terms energy: -242.263306 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -820.645972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.645972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.245972 (E_RNA) where: Base-Base interactions energy: -463.357 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.999 local terms energy: -197.889984 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -837.973403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.973403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.973403 (E_RNA) where: Base-Base interactions energy: -498.049 where: short stacking energy: -194.424 Base-Backbone interact. energy: -1.145 local terms energy: -185.779941 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1145.346512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.346512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.146512 (E_RNA) where: Base-Base interactions energy: -707.711 where: short stacking energy: -290.640 Base-Backbone interact. energy: -0.310 local terms energy: -295.125609 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1128.804805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.804805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.804805 (E_RNA) where: Base-Base interactions energy: -700.298 where: short stacking energy: -284.031 Base-Backbone interact. energy: -0.578 local terms energy: -292.928808 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -86.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1087.759891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.759891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.759891 (E_RNA) where: Base-Base interactions energy: -660.163 where: short stacking energy: -281.329 Base-Backbone interact. energy: -0.397 local terms energy: -274.199761 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: -153.000 (S_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: 188 Temperature: 1.050000 Total energy: -1013.259008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.659008 (E_RNA) where: Base-Base interactions energy: -600.509 where: short stacking energy: -255.212 Base-Backbone interact. energy: -2.379 local terms energy: -253.770630 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1045.406777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.006777 (E_RNA) where: Base-Base interactions energy: -618.448 where: short stacking energy: -249.137 Base-Backbone interact. energy: -2.155 local terms energy: -266.403483 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -920.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.074027 (E_RNA) where: Base-Base interactions energy: -511.733 where: short stacking energy: -217.044 Base-Backbone interact. energy: -1.012 local terms energy: -249.328391 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -877.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.244517 (E_RNA) where: Base-Base interactions energy: -503.653 where: short stacking energy: -210.398 Base-Backbone interact. energy: -0.878 local terms energy: -216.714097 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -845.587671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.787671 (E_RNA) where: Base-Base interactions energy: -471.796 where: short stacking energy: -174.896 Base-Backbone interact. energy: -1.267 local terms energy: -217.724668 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -892.737179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.737179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.137179 (E_RNA) where: Base-Base interactions energy: -519.679 where: short stacking energy: -201.001 Base-Backbone interact. energy: 0.328 local terms energy: -216.786290 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -830.767035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.767035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.367035 (E_RNA) where: Base-Base interactions energy: -475.426 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.705 local terms energy: -205.236105 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1143.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.332293 (E_RNA) where: Base-Base interactions energy: -703.263 where: short stacking energy: -294.158 Base-Backbone interact. energy: -1.721 local terms energy: -298.347841 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -86.841 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1119.249963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.249963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.449963 (E_RNA) where: Base-Base interactions energy: -683.851 where: short stacking energy: -274.399 Base-Backbone interact. energy: -0.260 local terms energy: -298.338914 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1063.889717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.889717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.289717 (E_RNA) where: Base-Base interactions energy: -630.081 where: short stacking energy: -263.071 Base-Backbone interact. energy: -1.383 local terms energy: -275.825520 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1042.460299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.460299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.460299 (E_RNA) where: Base-Base interactions energy: -617.042 where: short stacking energy: -253.727 Base-Backbone interact. energy: -0.393 local terms energy: -272.026037 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1049.505611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.505611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.505611 (E_RNA) where: Base-Base interactions energy: -629.337 where: short stacking energy: -261.071 Base-Backbone interact. energy: -1.559 local terms energy: -265.609073 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -937.609709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.609709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.009709 (E_RNA) where: Base-Base interactions energy: -527.783 where: short stacking energy: -213.533 Base-Backbone interact. energy: -0.415 local terms energy: -252.811692 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -884.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.532411 (E_RNA) where: Base-Base interactions energy: -501.359 where: short stacking energy: -200.100 Base-Backbone interact. energy: 0.858 local terms energy: -227.031041 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -895.605992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.605992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.805992 (E_RNA) where: Base-Base interactions energy: -528.192 where: short stacking energy: -211.560 Base-Backbone interact. energy: 0.145 local terms energy: -212.758823 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -850.040176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.040176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.640176 (E_RNA) where: Base-Base interactions energy: -498.764 where: short stacking energy: -200.029 Base-Backbone interact. energy: 0.762 local terms energy: -193.638110 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -824.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.569009 (E_RNA) where: Base-Base interactions energy: -465.358 where: short stacking energy: -184.728 Base-Backbone interact. energy: -0.004 local terms energy: -202.206745 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1136.196092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.196092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.796092 (E_RNA) where: Base-Base interactions energy: -707.956 where: short stacking energy: -297.897 Base-Backbone interact. energy: -1.598 local terms energy: -286.242363 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1124.381701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.381701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.981701 (E_RNA) where: Base-Base interactions energy: -694.144 where: short stacking energy: -305.807 Base-Backbone interact. energy: -0.440 local terms energy: -298.398160 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -90.855 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1079.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.847814 (E_RNA) where: Base-Base interactions energy: -634.037 where: short stacking energy: -257.882 Base-Backbone interact. energy: 2.238 local terms energy: -289.048020 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -67.349 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -74.210 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1049.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.496623 (E_RNA) where: Base-Base interactions energy: -626.385 where: short stacking energy: -261.225 Base-Backbone interact. energy: -0.138 local terms energy: -264.973437 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -944.606447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.606447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.806447 (E_RNA) where: Base-Base interactions energy: -544.998 where: short stacking energy: -214.246 Base-Backbone interact. energy: -0.062 local terms energy: -244.746840 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -154.800 (S_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: 190 Temperature: 1.150000 Total energy: -988.409235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.409235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.809235 (E_RNA) where: Base-Base interactions energy: -552.189 where: short stacking energy: -229.463 Base-Backbone interact. energy: -0.466 local terms energy: -279.154810 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -63.334 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -939.472277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.472277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.672277 (E_RNA) where: Base-Base interactions energy: -569.479 where: short stacking energy: -226.603 Base-Backbone interact. energy: 0.749 local terms energy: -215.942410 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -880.302369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.302369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.302369 (E_RNA) where: Base-Base interactions energy: -491.917 where: short stacking energy: -210.441 Base-Backbone interact. energy: -0.528 local terms energy: -234.857636 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -836.613310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.613310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.813310 (E_RNA) where: Base-Base interactions energy: -473.527 where: short stacking energy: -196.433 Base-Backbone interact. energy: -0.524 local terms energy: -207.762269 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -833.380160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.380160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.380160 (E_RNA) where: Base-Base interactions energy: -470.990 where: short stacking energy: -191.932 Base-Backbone interact. energy: 0.768 local terms energy: -210.157969 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1133.648152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.648152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.448152 (E_RNA) where: Base-Base interactions energy: -704.334 where: short stacking energy: -277.551 Base-Backbone interact. energy: -0.307 local terms energy: -286.806425 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1128.097936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.097936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.297936 (E_RNA) where: Base-Base interactions energy: -687.720 where: short stacking energy: -291.217 Base-Backbone interact. energy: -0.584 local terms energy: -302.993987 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1056.827735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.827735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.227735 (E_RNA) where: Base-Base interactions energy: -634.579 where: short stacking energy: -271.158 Base-Backbone interact. energy: -1.226 local terms energy: -264.423478 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -71.618 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1047.477421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.477421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.077421 (E_RNA) where: Base-Base interactions energy: -616.132 where: short stacking energy: -268.234 Base-Backbone interact. energy: -2.074 local terms energy: -270.871179 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -979.081038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.081038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.481038 (E_RNA) where: Base-Base interactions energy: -572.595 where: short stacking energy: -240.937 Base-Backbone interact. energy: -3.277 local terms energy: -246.608633 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -975.182579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.182579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.582579 (E_RNA) where: Base-Base interactions energy: -573.522 where: short stacking energy: -225.793 Base-Backbone interact. energy: -1.368 local terms energy: -243.692061 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -922.126438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.126438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.326438 (E_RNA) where: Base-Base interactions energy: -526.695 where: short stacking energy: -212.700 Base-Backbone interact. energy: 0.270 local terms energy: -240.901037 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -888.569664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.569664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.969664 (E_RNA) where: Base-Base interactions energy: -518.320 where: short stacking energy: -210.436 Base-Backbone interact. energy: 0.512 local terms energy: -214.161774 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -850.816314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.816314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.616314 (E_RNA) where: Base-Base interactions energy: -489.528 where: short stacking energy: -203.301 Base-Backbone interact. energy: -0.459 local terms energy: -209.629737 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -851.182904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.182904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.782904 (E_RNA) where: Base-Base interactions energy: -492.317 where: short stacking energy: -207.794 Base-Backbone interact. energy: -1.166 local terms energy: -208.300046 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1145.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.388668 (E_RNA) where: Base-Base interactions energy: -696.254 where: short stacking energy: -283.730 Base-Backbone interact. energy: -2.049 local terms energy: -305.085872 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1108.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.259733 (E_RNA) where: Base-Base interactions energy: -676.779 where: short stacking energy: -284.077 Base-Backbone interact. energy: -1.603 local terms energy: -292.877353 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1047.822821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.822821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.422821 (E_RNA) where: Base-Base interactions energy: -616.935 where: short stacking energy: -264.957 Base-Backbone interact. energy: -2.866 local terms energy: -269.621869 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1022.298712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.298712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.698712 (E_RNA) where: Base-Base interactions energy: -593.786 where: short stacking energy: -249.562 Base-Backbone interact. energy: -0.797 local terms energy: -271.115616 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -976.631866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.631866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.631866 (E_RNA) where: Base-Base interactions energy: -574.267 where: short stacking energy: -243.638 Base-Backbone interact. energy: -0.931 local terms energy: -248.433622 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -968.577695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577695 (E_RNA) where: Base-Base interactions energy: -570.105 where: short stacking energy: -235.740 Base-Backbone interact. energy: -1.680 local terms energy: -243.792880 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -941.064188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.064188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.664188 (E_RNA) where: Base-Base interactions energy: -550.327 where: short stacking energy: -234.086 Base-Backbone interact. energy: -0.181 local terms energy: -232.156493 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -907.888096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.888096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.888096 (E_RNA) where: Base-Base interactions energy: -526.921 where: short stacking energy: -229.744 Base-Backbone interact. energy: -0.709 local terms energy: -227.258376 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -848.773445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.773445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.373445 (E_RNA) where: Base-Base interactions energy: -487.830 where: short stacking energy: -191.582 Base-Backbone interact. energy: 2.309 local terms energy: -213.851997 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -861.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.348292 (E_RNA) where: Base-Base interactions energy: -492.717 where: short stacking energy: -191.289 Base-Backbone interact. energy: -0.601 local terms energy: -219.029838 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1142.483100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.483100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.283100 (E_RNA) where: Base-Base interactions energy: -688.658 where: short stacking energy: -290.600 Base-Backbone interact. energy: -0.199 local terms energy: -311.426138 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1106.704867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.704867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.904867 (E_RNA) where: Base-Base interactions energy: -669.910 where: short stacking energy: -276.078 Base-Backbone interact. energy: -3.050 local terms energy: -296.944672 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1070.260088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.260088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.860088 (E_RNA) where: Base-Base interactions energy: -652.946 where: short stacking energy: -275.083 Base-Backbone interact. energy: -0.621 local terms energy: -258.293846 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1015.301353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.301353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.501353 (E_RNA) where: Base-Base interactions energy: -609.878 where: short stacking energy: -252.861 Base-Backbone interact. energy: -0.591 local terms energy: -250.031845 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1012.212387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.212387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.412387 (E_RNA) where: Base-Base interactions energy: -602.140 where: short stacking energy: -243.697 Base-Backbone interact. energy: -1.367 local terms energy: -253.905519 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: -154.800 (S_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: 193 Temperature: 1.150000 Total energy: -978.687025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.687025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.087025 (E_RNA) where: Base-Base interactions energy: -579.832 where: short stacking energy: -237.258 Base-Backbone interact. energy: -1.285 local terms energy: -240.970256 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -960.946824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.946824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.546824 (E_RNA) where: Base-Base interactions energy: -568.957 where: short stacking energy: -233.020 Base-Backbone interact. energy: -1.718 local terms energy: -231.871976 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -56.245 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -852.151597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.151597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.351597 (E_RNA) where: Base-Base interactions energy: -485.706 where: short stacking energy: -187.566 Base-Backbone interact. energy: 0.403 local terms energy: -212.049359 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -866.766489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.766489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.366489 (E_RNA) where: Base-Base interactions energy: -502.788 where: short stacking energy: -203.297 Base-Backbone interact. energy: 1.972 local terms energy: -207.550578 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -839.833177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.833177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.033177 (E_RNA) where: Base-Base interactions energy: -477.188 where: short stacking energy: -188.733 Base-Backbone interact. energy: 0.075 local terms energy: -207.920357 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1133.523209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.523209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.523209 (E_RNA) where: Base-Base interactions energy: -699.890 where: short stacking energy: -296.459 Base-Backbone interact. energy: 0.124 local terms energy: -298.757280 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1110.329203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.329203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.329203 (E_RNA) where: Base-Base interactions energy: -679.320 where: short stacking energy: -278.300 Base-Backbone interact. energy: -0.035 local terms energy: -295.973649 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -91.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1070.410872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.410872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.810872 (E_RNA) where: Base-Base interactions energy: -636.366 where: short stacking energy: -282.434 Base-Backbone interact. energy: -1.316 local terms energy: -276.128767 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1020.954310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.954310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.554310 (E_RNA) where: Base-Base interactions energy: -593.657 where: short stacking energy: -255.205 Base-Backbone interact. energy: -1.447 local terms energy: -267.450563 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1001.267867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.267867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.867867 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -237.579 Base-Backbone interact. energy: 4.647 local terms energy: -255.525244 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: -158.400 (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: 194 Temperature: 1.150000 Total energy: -966.608661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.608661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.008661 (E_RNA) where: Base-Base interactions energy: -566.546 where: short stacking energy: -229.153 Base-Backbone interact. energy: 0.683 local terms energy: -244.146420 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -939.715105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.715105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.115105 (E_RNA) where: Base-Base interactions energy: -545.339 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.692 local terms energy: -237.084699 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -899.091734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.091734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.691734 (E_RNA) where: Base-Base interactions energy: -501.797 where: short stacking energy: -210.474 Base-Backbone interact. energy: -0.717 local terms energy: -238.177930 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -867.941102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.941102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.341102 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -188.865 Base-Backbone interact. energy: 3.598 local terms energy: -206.530976 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -839.761918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.761918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.361918 (E_RNA) where: Base-Base interactions energy: -477.408 where: short stacking energy: -175.946 Base-Backbone interact. energy: 1.557 local terms energy: -205.511204 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1163.597254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.597254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.397254 (E_RNA) where: Base-Base interactions energy: -702.251 where: short stacking energy: -304.516 Base-Backbone interact. energy: -0.637 local terms energy: -318.509162 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1110.506468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.506468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.906468 (E_RNA) where: Base-Base interactions energy: -651.652 where: short stacking energy: -271.340 Base-Backbone interact. energy: -1.001 local terms energy: -301.253980 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -84.108 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1112.405616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.205616 (E_RNA) where: Base-Base interactions energy: -682.097 where: short stacking energy: -296.909 Base-Backbone interact. energy: -0.802 local terms energy: -296.306355 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -92.213 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1046.648720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.648720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.248720 (E_RNA) where: Base-Base interactions energy: -614.541 where: short stacking energy: -265.855 Base-Backbone interact. energy: -1.003 local terms energy: -272.705110 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -977.124546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.124546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.324546 (E_RNA) where: Base-Base interactions energy: -560.734 where: short stacking energy: -235.015 Base-Backbone interact. energy: -3.670 local terms energy: -257.920586 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -64.818 Dist. restrs. and SS energy: -154.800 (S_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: 195 Temperature: 1.150000 Total energy: -980.024759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.024759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.624759 (E_RNA) where: Base-Base interactions energy: -579.311 where: short stacking energy: -235.365 Base-Backbone interact. energy: -0.568 local terms energy: -241.745499 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -919.479706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.479706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.079706 (E_RNA) where: Base-Base interactions energy: -541.343 where: short stacking energy: -198.842 Base-Backbone interact. energy: -0.409 local terms energy: -219.327612 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -871.321237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.321237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.321237 (E_RNA) where: Base-Base interactions energy: -505.404 where: short stacking energy: -204.366 Base-Backbone interact. energy: 0.595 local terms energy: -213.512479 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -875.339557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.339557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.539557 (E_RNA) where: Base-Base interactions energy: -509.055 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.724 local terms energy: -210.760948 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -846.066263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.066263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.066263 (E_RNA) where: Base-Base interactions energy: -494.644 where: short stacking energy: -188.923 Base-Backbone interact. energy: -0.800 local terms energy: -197.621460 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1148.523703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.523703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.123703 (E_RNA) where: Base-Base interactions energy: -700.782 where: short stacking energy: -304.917 Base-Backbone interact. energy: 0.366 local terms energy: -307.707591 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -88.622 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1102.026283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.026283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.626283 (E_RNA) where: Base-Base interactions energy: -653.441 where: short stacking energy: -283.289 Base-Backbone interact. energy: -0.884 local terms energy: -289.300921 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -85.035 Dist. restrs. and SS energy: -158.400 (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: 196 Temperature: 1.000000 Total energy: -1072.877190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.877190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.077190 (E_RNA) where: Base-Base interactions energy: -636.588 where: short stacking energy: -272.132 Base-Backbone interact. energy: 0.034 local terms energy: -281.523233 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: -154.800 (S_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: -1075.387988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.387988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.387988 (E_RNA) where: Base-Base interactions energy: -649.187 where: short stacking energy: -271.375 Base-Backbone interact. energy: -0.496 local terms energy: -290.704669 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1029.390465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.390465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.790465 (E_RNA) where: Base-Base interactions energy: -613.321 where: short stacking energy: -260.399 Base-Backbone interact. energy: -0.215 local terms energy: -259.254055 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -944.965433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.965433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.965433 (E_RNA) where: Base-Base interactions energy: -539.208 where: short stacking energy: -221.912 Base-Backbone interact. energy: -1.099 local terms energy: -251.658240 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -934.954346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.954346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.554346 (E_RNA) where: Base-Base interactions energy: -553.144 where: short stacking energy: -214.399 Base-Backbone interact. energy: 0.221 local terms energy: -223.631628 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -866.822855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.822855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.422855 (E_RNA) where: Base-Base interactions energy: -504.527 where: short stacking energy: -212.775 Base-Backbone interact. energy: 0.038 local terms energy: -203.933902 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -860.520579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.520579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.720579 (E_RNA) where: Base-Base interactions energy: -484.081 where: short stacking energy: -187.733 Base-Backbone interact. energy: -0.916 local terms energy: -220.723207 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -854.386140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.386140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.786140 (E_RNA) where: Base-Base interactions energy: -484.541 where: short stacking energy: -204.860 Base-Backbone interact. energy: -1.631 local terms energy: -211.614318 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1150.068052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.068052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.268052 (E_RNA) where: Base-Base interactions energy: -719.249 where: short stacking energy: -307.142 Base-Backbone interact. energy: 0.057 local terms energy: -294.075591 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -90.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1104.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.179020 (E_RNA) where: Base-Base interactions energy: -658.190 where: short stacking energy: -273.881 Base-Backbone interact. energy: 0.134 local terms energy: -290.123415 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -76.548 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1103.537483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.537483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.137483 (E_RNA) where: Base-Base interactions energy: -670.059 where: short stacking energy: -279.683 Base-Backbone interact. energy: -1.322 local terms energy: -273.756791 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1062.260172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.260172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.460172 (E_RNA) where: Base-Base interactions energy: -660.347 where: short stacking energy: -285.715 Base-Backbone interact. energy: -0.322 local terms energy: -264.791082 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1004.644086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.644086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.044086 (E_RNA) where: Base-Base interactions energy: -596.388 where: short stacking energy: -261.702 Base-Backbone interact. energy: -0.076 local terms energy: -251.579888 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -986.439941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.639941 (E_RNA) where: Base-Base interactions energy: -562.454 where: short stacking energy: -224.518 Base-Backbone interact. energy: -0.594 local terms energy: -268.592028 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -900.361601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.361601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.361601 (E_RNA) where: Base-Base interactions energy: -517.136 where: short stacking energy: -218.599 Base-Backbone interact. energy: -1.356 local terms energy: -228.870018 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -153.000 (S_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: 197 Temperature: 1.250000 Total energy: -887.516271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.516271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.716271 (E_RNA) where: Base-Base interactions energy: -501.970 where: short stacking energy: -203.573 Base-Backbone interact. energy: -0.548 local terms energy: -230.197809 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -856.106131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.106131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.906131 (E_RNA) where: Base-Base interactions energy: -478.972 where: short stacking energy: -173.474 Base-Backbone interact. energy: -1.311 local terms energy: -224.623037 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -865.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.058137 (E_RNA) where: Base-Base interactions energy: -508.579 where: short stacking energy: -208.243 Base-Backbone interact. energy: -1.102 local terms energy: -197.376986 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1156.247049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.247049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.047049 (E_RNA) where: Base-Base interactions energy: -702.853 where: short stacking energy: -301.847 Base-Backbone interact. energy: -0.251 local terms energy: -310.943498 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -90.000 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1087.870873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.870873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.070873 (E_RNA) where: Base-Base interactions energy: -656.996 where: short stacking energy: -282.269 Base-Backbone interact. energy: -0.369 local terms energy: -275.705954 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1094.303354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.303354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.903354 (E_RNA) where: Base-Base interactions energy: -652.681 where: short stacking energy: -270.734 Base-Backbone interact. energy: -0.591 local terms energy: -282.630824 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1057.330150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.330150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.530150 (E_RNA) where: Base-Base interactions energy: -634.865 where: short stacking energy: -262.743 Base-Backbone interact. energy: -0.776 local terms energy: -284.889137 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1004.346653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.346653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.946653 (E_RNA) where: Base-Base interactions energy: -590.056 where: short stacking energy: -263.041 Base-Backbone interact. energy: -0.652 local terms energy: -255.238944 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: -158.400 (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: 198 Temperature: 1.150000 Total energy: -938.360382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.760382 (E_RNA) where: Base-Base interactions energy: -555.177 where: short stacking energy: -234.698 Base-Backbone interact. energy: -0.663 local terms energy: -225.920778 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -892.631427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.631427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.431427 (E_RNA) where: Base-Base interactions energy: -500.474 where: short stacking energy: -212.095 Base-Backbone interact. energy: 0.253 local terms energy: -241.210050 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -877.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.002204 (E_RNA) where: Base-Base interactions energy: -498.099 where: short stacking energy: -211.074 Base-Backbone interact. energy: 0.952 local terms energy: -232.855388 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: -147.600 (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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -847.156911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.156911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.756911 (E_RNA) where: Base-Base interactions energy: -471.964 where: short stacking energy: -190.918 Base-Backbone interact. energy: 0.604 local terms energy: -226.396472 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -836.188640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.188640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.988640 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -184.777 Base-Backbone interact. energy: -0.908 local terms energy: -187.183551 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1159.060949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.060949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.060949 (E_RNA) where: Base-Base interactions energy: -713.752 where: short stacking energy: -302.689 Base-Backbone interact. energy: -0.416 local terms energy: -309.893632 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -91.700 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1107.675890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.675890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.275890 (E_RNA) where: Base-Base interactions energy: -652.939 where: short stacking energy: -274.770 Base-Backbone interact. energy: -0.430 local terms energy: -295.906837 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -59.136 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: -158.400 (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: 199 Temperature: 1.000000 Total energy: -1093.297621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.297621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.697621 (E_RNA) where: Base-Base interactions energy: -640.798 where: short stacking energy: -268.254 Base-Backbone interact. energy: -1.289 local terms energy: -294.610234 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -80.414 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1066.211877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.211877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.411877 (E_RNA) where: Base-Base interactions energy: -639.953 where: short stacking energy: -279.725 Base-Backbone interact. energy: 0.576 local terms energy: -290.034517 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1019.233933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.233933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.433933 (E_RNA) where: Base-Base interactions energy: -608.307 where: short stacking energy: -254.162 Base-Backbone interact. energy: -0.850 local terms energy: -255.276648 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -69.029 Dist. restrs. and SS energy: -154.800 (S_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: 199 Temperature: 1.150000 Total energy: -922.632134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.632134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.032134 (E_RNA) where: Base-Base interactions energy: -528.887 where: short stacking energy: -212.945 Base-Backbone interact. energy: -1.728 local terms energy: -235.417502 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -955.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.332925 (E_RNA) where: Base-Base interactions energy: -557.625 where: short stacking energy: -232.489 Base-Backbone interact. energy: -0.968 local terms energy: -241.740243 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -861.613813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.613813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.213813 (E_RNA) where: Base-Base interactions energy: -495.161 where: short stacking energy: -202.820 Base-Backbone interact. energy: 1.056 local terms energy: -209.109282 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -866.439492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.839492 (E_RNA) where: Base-Base interactions energy: -508.369 where: short stacking energy: -193.540 Base-Backbone interact. energy: -0.776 local terms energy: -200.694518 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -821.303103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.303103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.503103 (E_RNA) where: Base-Base interactions energy: -464.887 where: short stacking energy: -186.010 Base-Backbone interact. energy: -0.711 local terms energy: -200.904683 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1109.916505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.916505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.316505 (E_RNA) where: Base-Base interactions energy: -665.520 where: short stacking energy: -273.792 Base-Backbone interact. energy: -0.249 local terms energy: -287.548094 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1131.484586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.484586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.084586 (E_RNA) where: Base-Base interactions energy: -683.290 where: short stacking energy: -298.218 Base-Backbone interact. energy: -0.118 local terms energy: -307.677387 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -90.384 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1059.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.599691 (E_RNA) where: Base-Base interactions energy: -645.601 where: short stacking energy: -265.574 Base-Backbone interact. energy: -1.386 local terms energy: -275.612444 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: -136.800 (S_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: 200 Temperature: 1.050000 Total energy: -1053.584553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.584553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.184553 (E_RNA) where: Base-Base interactions energy: -608.035 where: short stacking energy: -262.457 Base-Backbone interact. energy: -0.746 local terms energy: -286.403390 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1030.341711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.341711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.341711 (E_RNA) where: Base-Base interactions energy: -619.374 where: short stacking energy: -264.921 Base-Backbone interact. energy: -0.868 local terms energy: -257.099502 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -76.148 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -944.790531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.790531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.790531 (E_RNA) where: Base-Base interactions energy: -539.051 where: short stacking energy: -221.421 Base-Backbone interact. energy: -0.567 local terms energy: -252.173090 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -955.081595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.081595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.481595 (E_RNA) where: Base-Base interactions energy: -563.067 where: short stacking energy: -229.668 Base-Backbone interact. energy: 0.222 local terms energy: -235.637033 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -913.956892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.956892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.156892 (E_RNA) where: Base-Base interactions energy: -529.702 where: short stacking energy: -230.391 Base-Backbone interact. energy: -0.314 local terms energy: -229.140536 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -865.864909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.864909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.064909 (E_RNA) where: Base-Base interactions energy: -488.153 where: short stacking energy: -204.055 Base-Backbone interact. energy: -2.396 local terms energy: -220.515956 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -829.872223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.872223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.072223 (E_RNA) where: Base-Base interactions energy: -475.914 where: short stacking energy: -192.966 Base-Backbone interact. energy: 0.319 local terms energy: -199.477292 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1130.949347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.949347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.549347 (E_RNA) where: Base-Base interactions energy: -679.528 where: short stacking energy: -277.555 Base-Backbone interact. energy: -1.252 local terms energy: -291.769527 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1145.833712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.833712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.833712 (E_RNA) where: Base-Base interactions energy: -715.305 where: short stacking energy: -294.498 Base-Backbone interact. energy: 0.334 local terms energy: -295.862883 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -86.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1100.794892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.794892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.794892 (E_RNA) where: Base-Base interactions energy: -660.538 where: short stacking energy: -291.905 Base-Backbone interact. energy: -0.224 local terms energy: -305.033121 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -48.531 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1030.974012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.974012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.374012 (E_RNA) where: Base-Base interactions energy: -615.540 where: short stacking energy: -258.251 Base-Backbone interact. energy: 1.461 local terms energy: -260.294808 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -156.600 (S_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: 201 Temperature: 1.100000 Total energy: -1017.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.010838 (E_RNA) where: Base-Base interactions energy: -594.682 where: short stacking energy: -238.629 Base-Backbone interact. energy: -0.200 local terms energy: -264.128915 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -945.600768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.600768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.600768 (E_RNA) where: Base-Base interactions energy: -550.101 where: short stacking energy: -227.412 Base-Backbone interact. energy: 0.090 local terms energy: -242.590507 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -948.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.686539 (E_RNA) where: Base-Base interactions energy: -546.991 where: short stacking energy: -223.727 Base-Backbone interact. energy: 0.842 local terms energy: -243.537361 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -894.489211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.489211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.889211 (E_RNA) where: Base-Base interactions energy: -523.699 where: short stacking energy: -199.411 Base-Backbone interact. energy: -0.249 local terms energy: -213.941334 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -842.685923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.685923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.685923 (E_RNA) where: Base-Base interactions energy: -475.624 where: short stacking energy: -188.124 Base-Backbone interact. energy: -0.267 local terms energy: -213.795061 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -839.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.981345 (E_RNA) where: Base-Base interactions energy: -474.453 where: short stacking energy: -193.851 Base-Backbone interact. energy: -2.309 local terms energy: -215.219329 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1152.658894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.658894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.458894 (E_RNA) where: Base-Base interactions energy: -701.324 where: short stacking energy: -296.816 Base-Backbone interact. energy: -0.841 local terms energy: -308.293333 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -90.929 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1108.064438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.064438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.464438 (E_RNA) where: Base-Base interactions energy: -657.707 where: short stacking energy: -288.021 Base-Backbone interact. energy: -0.658 local terms energy: -293.098866 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -74.129 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1091.145038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.145038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.345038 (E_RNA) where: Base-Base interactions energy: -663.518 where: short stacking energy: -288.577 Base-Backbone interact. energy: -0.068 local terms energy: -290.759022 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -85.860 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. 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: -1040.892214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.892214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.292214 (E_RNA) where: Base-Base interactions energy: -620.724 where: short stacking energy: -265.779 Base-Backbone interact. energy: -0.286 local terms energy: -263.283031 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -72.785 Dist. restrs. and SS energy: -156.600 (S_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: 202 Temperature: 1.100000 Total energy: -995.885859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.885859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.485859 (E_RNA) where: Base-Base interactions energy: -590.808 where: short stacking energy: -235.697 Base-Backbone interact. energy: -0.434 local terms energy: -246.243490 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -999.824779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.824779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.224779 (E_RNA) where: Base-Base interactions energy: -578.530 where: short stacking energy: -236.462 Base-Backbone interact. energy: -0.713 local terms energy: -263.982336 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -945.712133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.712133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.712133 (E_RNA) where: Base-Base interactions energy: -574.269 where: short stacking energy: -239.625 Base-Backbone interact. energy: -1.488 local terms energy: -216.955014 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: -153.000 (S_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: -922.299245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.299245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.099245 (E_RNA) where: Base-Base interactions energy: -537.113 where: short stacking energy: -215.535 Base-Backbone interact. energy: -1.069 local terms energy: -232.917201 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -842.227495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.227495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.627495 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -184.406 Base-Backbone interact. energy: 0.739 local terms energy: -221.790378 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -834.554308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.154309 (E_RNA) where: Base-Base interactions energy: -462.257 where: short stacking energy: -183.531 Base-Backbone interact. energy: -0.612 local terms energy: -222.284532 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1153.951625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.951625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.151625 (E_RNA) where: Base-Base interactions energy: -702.412 where: short stacking energy: -303.631 Base-Backbone interact. energy: -0.303 local terms energy: -314.436545 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1101.945927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.945927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.745927 (E_RNA) where: Base-Base interactions energy: -651.824 where: short stacking energy: -278.909 Base-Backbone interact. energy: -0.029 local terms energy: -316.893117 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1093.110973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.110973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.510973 (E_RNA) where: Base-Base interactions energy: -659.893 where: short stacking energy: -268.432 Base-Backbone interact. energy: 0.182 local terms energy: -276.799936 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1035.027122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.027122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.227122 (E_RNA) where: Base-Base interactions energy: -602.191 where: short stacking energy: -247.036 Base-Backbone interact. energy: -0.722 local terms energy: -277.314208 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -977.960468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.960468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.160468 (E_RNA) where: Base-Base interactions energy: -580.362 where: short stacking energy: -240.383 Base-Backbone interact. energy: -0.302 local terms energy: -242.496447 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -971.522827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.522827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.722827 (E_RNA) where: Base-Base interactions energy: -580.648 where: short stacking energy: -240.649 Base-Backbone interact. energy: -1.003 local terms energy: -235.071999 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -945.430093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.430093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.830093 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -224.700 Base-Backbone interact. energy: -0.468 local terms energy: -231.588396 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -890.334669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.334669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.534669 (E_RNA) where: Base-Base interactions energy: -502.812 where: short stacking energy: -210.641 Base-Backbone interact. energy: -0.555 local terms energy: -232.167357 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -896.616549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.616549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.816549 (E_RNA) where: Base-Base interactions energy: -515.780 where: short stacking energy: -215.307 Base-Backbone interact. energy: -0.517 local terms energy: -225.519238 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -859.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.351424 (E_RNA) where: Base-Base interactions energy: -473.874 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.013 local terms energy: -232.464326 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1140.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.159851 (E_RNA) where: Base-Base interactions energy: -685.368 where: short stacking energy: -288.392 Base-Backbone interact. energy: -0.887 local terms energy: -317.904757 where: bonds (distance) C4'-P energy: -58.909 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1104.900893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.900893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.900893 (E_RNA) where: Base-Base interactions energy: -678.535 where: short stacking energy: -308.150 Base-Backbone interact. energy: -0.437 local terms energy: -290.928900 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1079.672877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.672877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.272877 (E_RNA) where: Base-Base interactions energy: -658.841 where: short stacking energy: -287.104 Base-Backbone interact. energy: -0.204 local terms energy: -262.228009 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1022.074211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.074211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.274211 (E_RNA) where: Base-Base interactions energy: -599.272 where: short stacking energy: -254.214 Base-Backbone interact. energy: -1.319 local terms energy: -266.683648 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -994.853846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.853846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.453846 (E_RNA) where: Base-Base interactions energy: -603.702 where: short stacking energy: -253.489 Base-Backbone interact. energy: -0.362 local terms energy: -232.389321 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: -158.400 (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: 204 Temperature: 1.150000 Total energy: -945.997396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.997396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.397396 (E_RNA) where: Base-Base interactions energy: -552.439 where: short stacking energy: -222.256 Base-Backbone interact. energy: 0.742 local terms energy: -237.700265 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -940.113976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.113976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.713976 (E_RNA) where: Base-Base interactions energy: -545.778 where: short stacking energy: -215.185 Base-Backbone interact. energy: -0.790 local terms energy: -235.146015 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -876.895079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.895079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.295079 (E_RNA) where: Base-Base interactions energy: -502.468 where: short stacking energy: -210.415 Base-Backbone interact. energy: -1.803 local terms energy: -216.024203 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -880.988770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.988770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.988770 (E_RNA) where: Base-Base interactions energy: -501.900 where: short stacking energy: -211.100 Base-Backbone interact. energy: 0.635 local terms energy: -226.723305 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -867.576002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.576002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.376002 (E_RNA) where: Base-Base interactions energy: -500.447 where: short stacking energy: -202.240 Base-Backbone interact. energy: -1.392 local terms energy: -214.537517 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1148.905729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.905729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.705729 (E_RNA) where: Base-Base interactions energy: -705.188 where: short stacking energy: -290.830 Base-Backbone interact. energy: -0.378 local terms energy: -301.139056 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1107.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.510632 (E_RNA) where: Base-Base interactions energy: -670.111 where: short stacking energy: -297.835 Base-Backbone interact. energy: -0.651 local terms energy: -285.748891 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1085.745457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.745457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.745457 (E_RNA) where: Base-Base interactions energy: -660.460 where: short stacking energy: -292.120 Base-Backbone interact. energy: -0.545 local terms energy: -289.740638 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1027.821263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.821263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.421263 (E_RNA) where: Base-Base interactions energy: -590.644 where: short stacking energy: -254.755 Base-Backbone interact. energy: -3.555 local terms energy: -275.222883 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -967.870216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.870216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.470216 (E_RNA) where: Base-Base interactions energy: -556.971 where: short stacking energy: -238.787 Base-Backbone interact. energy: -1.236 local terms energy: -251.263214 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -980.462605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.462605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.062605 (E_RNA) where: Base-Base interactions energy: -568.222 where: short stacking energy: -235.371 Base-Backbone interact. energy: -2.676 local terms energy: -251.164991 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -936.893787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.893787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.093787 (E_RNA) where: Base-Base interactions energy: -553.670 where: short stacking energy: -222.045 Base-Backbone interact. energy: -2.516 local terms energy: -225.907910 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -904.431086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.631086 (E_RNA) where: Base-Base interactions energy: -519.183 where: short stacking energy: -209.516 Base-Backbone interact. energy: 0.416 local terms energy: -230.864153 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -858.411972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.411972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.211972 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -193.054 Base-Backbone interact. energy: -1.384 local terms energy: -217.851663 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -827.208529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.208529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.408529 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -181.850 Base-Backbone interact. energy: -1.969 local terms energy: -223.475105 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1157.220628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.220628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.020628 (E_RNA) where: Base-Base interactions energy: -708.286 where: short stacking energy: -304.765 Base-Backbone interact. energy: -0.709 local terms energy: -306.025740 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1114.343363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.343363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.543363 (E_RNA) where: Base-Base interactions energy: -671.182 where: short stacking energy: -283.527 Base-Backbone interact. energy: -0.954 local terms energy: -287.406811 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1087.499653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.499653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.699653 (E_RNA) where: Base-Base interactions energy: -649.893 where: short stacking energy: -275.566 Base-Backbone interact. energy: -1.262 local terms energy: -299.544444 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1042.394003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.394003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.794003 (E_RNA) where: Base-Base interactions energy: -620.054 where: short stacking energy: -257.705 Base-Backbone interact. energy: -0.107 local terms energy: -265.633531 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -968.708288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.708288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.708288 (E_RNA) where: Base-Base interactions energy: -566.551 where: short stacking energy: -227.971 Base-Backbone interact. energy: -0.602 local terms energy: -248.554796 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -965.451755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.451755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.851755 (E_RNA) where: Base-Base interactions energy: -559.086 where: short stacking energy: -225.800 Base-Backbone interact. energy: -1.148 local terms energy: -248.618074 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -914.545632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.745632 (E_RNA) where: Base-Base interactions energy: -515.840 where: short stacking energy: -217.652 Base-Backbone interact. energy: -0.316 local terms energy: -243.589059 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -885.251065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.251065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.651065 (E_RNA) where: Base-Base interactions energy: -519.801 where: short stacking energy: -212.985 Base-Backbone interact. energy: 5.722 local terms energy: -214.572809 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -847.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.947428 (E_RNA) where: Base-Base interactions energy: -477.852 where: short stacking energy: -193.294 Base-Backbone interact. energy: -1.114 local terms energy: -216.981003 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -832.851848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.851848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.451847 (E_RNA) where: Base-Base interactions energy: -455.039 where: short stacking energy: -177.663 Base-Backbone interact. energy: -1.606 local terms energy: -217.806757 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1143.229234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.229234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.029234 (E_RNA) where: Base-Base interactions energy: -688.810 where: short stacking energy: -295.704 Base-Backbone interact. energy: -0.413 local terms energy: -311.806864 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -92.786 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1122.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.054324 (E_RNA) where: Base-Base interactions energy: -672.872 where: short stacking energy: -293.416 Base-Backbone interact. energy: -1.266 local terms energy: -289.915407 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -67.285 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -78.774 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1075.869285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.869285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.669285 (E_RNA) where: Base-Base interactions energy: -651.371 where: short stacking energy: -280.848 Base-Backbone interact. energy: 0.144 local terms energy: -291.442927 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -90.214 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1058.563710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.563710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.163710 (E_RNA) where: Base-Base interactions energy: -632.050 where: short stacking energy: -265.770 Base-Backbone interact. energy: -1.102 local terms energy: -267.012184 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1000.186827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.186827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.786827 (E_RNA) where: Base-Base interactions energy: -591.628 where: short stacking energy: -255.645 Base-Backbone interact. energy: -0.587 local terms energy: -249.572497 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -68.664 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -985.271549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.271549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.671549 (E_RNA) where: Base-Base interactions energy: -573.385 where: short stacking energy: -238.963 Base-Backbone interact. energy: -0.545 local terms energy: -254.741609 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -915.774587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.774587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.974587 (E_RNA) where: Base-Base interactions energy: -524.573 where: short stacking energy: -213.900 Base-Backbone interact. energy: 0.008 local terms energy: -236.409945 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -913.159813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.159813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.559813 (E_RNA) where: Base-Base interactions energy: -525.404 where: short stacking energy: -208.561 Base-Backbone interact. energy: -1.268 local terms energy: -229.888040 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -866.632325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.632325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.232325 (E_RNA) where: Base-Base interactions energy: -486.978 where: short stacking energy: -195.881 Base-Backbone interact. energy: -2.178 local terms energy: -219.075714 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -158.400 (S_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: 207 Temperature: 1.350000 Total energy: -827.854004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.854004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.854004 (E_RNA) where: Base-Base interactions energy: -478.933 where: short stacking energy: -182.159 Base-Backbone interact. energy: -1.709 local terms energy: -194.212424 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1148.374833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.374833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.174833 (E_RNA) where: Base-Base interactions energy: -699.493 where: short stacking energy: -302.217 Base-Backbone interact. energy: -0.174 local terms energy: -306.507714 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -87.139 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1100.786512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.786512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.386512 (E_RNA) where: Base-Base interactions energy: -644.508 where: short stacking energy: -272.778 Base-Backbone interact. energy: -1.226 local terms energy: -296.653289 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1088.682674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.682674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.282674 (E_RNA) where: Base-Base interactions energy: -665.505 where: short stacking energy: -286.142 Base-Backbone interact. energy: -1.933 local terms energy: -289.844161 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1059.779064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.779064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.179064 (E_RNA) where: Base-Base interactions energy: -633.180 where: short stacking energy: -267.429 Base-Backbone interact. energy: -0.869 local terms energy: -269.129858 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1027.745513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.745513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.345513 (E_RNA) where: Base-Base interactions energy: -614.835 where: short stacking energy: -242.910 Base-Backbone interact. energy: -0.103 local terms energy: -254.407217 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -985.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.370609 (E_RNA) where: Base-Base interactions energy: -578.327 where: short stacking energy: -234.644 Base-Backbone interact. energy: -0.113 local terms energy: -248.930183 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -929.839545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.839545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.439545 (E_RNA) where: Base-Base interactions energy: -528.931 where: short stacking energy: -205.720 Base-Backbone interact. energy: 0.401 local terms energy: -242.909663 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -921.884866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.884866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.084866 (E_RNA) where: Base-Base interactions energy: -527.295 where: short stacking energy: -220.443 Base-Backbone interact. energy: 2.680 local terms energy: -242.469638 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -857.880600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.080600 (E_RNA) where: Base-Base interactions energy: -494.617 where: short stacking energy: -193.084 Base-Backbone interact. energy: -0.438 local terms energy: -208.024847 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -844.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.614641 (E_RNA) where: Base-Base interactions energy: -479.174 where: short stacking energy: -185.431 Base-Backbone interact. energy: -1.086 local terms energy: -209.354564 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1140.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.855840 (E_RNA) where: Base-Base interactions energy: -700.445 where: short stacking energy: -288.935 Base-Backbone interact. energy: -0.464 local terms energy: -300.946548 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -88.121 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1118.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.876861 (E_RNA) where: Base-Base interactions energy: -680.062 where: short stacking energy: -283.253 Base-Backbone interact. energy: 0.345 local terms energy: -304.159876 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -83.814 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1097.361758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.761758 (E_RNA) where: Base-Base interactions energy: -662.386 where: short stacking energy: -292.226 Base-Backbone interact. energy: -0.707 local terms energy: -277.669239 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1057.200328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.200328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.400328 (E_RNA) where: Base-Base interactions energy: -629.160 where: short stacking energy: -262.933 Base-Backbone interact. energy: -3.160 local terms energy: -270.079663 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1000.735702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.735702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.335702 (E_RNA) where: Base-Base interactions energy: -584.633 where: short stacking energy: -232.231 Base-Backbone interact. energy: -1.712 local terms energy: -255.990337 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -945.122562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.122562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.122562 (E_RNA) where: Base-Base interactions energy: -548.279 where: short stacking energy: -223.430 Base-Backbone interact. energy: -0.967 local terms energy: -242.876086 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -934.637316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.637316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.037316 (E_RNA) where: Base-Base interactions energy: -553.073 where: short stacking energy: -221.467 Base-Backbone interact. energy: -1.145 local terms energy: -223.819578 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -912.943485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.943485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.543485 (E_RNA) where: Base-Base interactions energy: -537.605 where: short stacking energy: -207.587 Base-Backbone interact. energy: -1.463 local terms energy: -215.475098 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -878.290048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.290048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.690048 (E_RNA) where: Base-Base interactions energy: -515.931 where: short stacking energy: -200.083 Base-Backbone interact. energy: -1.090 local terms energy: -204.668971 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -861.448004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.448004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.248004 (E_RNA) where: Base-Base interactions energy: -500.189 where: short stacking energy: -191.327 Base-Backbone interact. energy: 1.572 local terms energy: -211.630779 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1127.017621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.017621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.817621 (E_RNA) where: Base-Base interactions energy: -679.104 where: short stacking energy: -287.698 Base-Backbone interact. energy: -0.205 local terms energy: -314.509017 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -89.640 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1120.980177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.980177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.380177 (E_RNA) where: Base-Base interactions energy: -680.751 where: short stacking energy: -291.401 Base-Backbone interact. energy: -0.680 local terms energy: -300.949287 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -68.082 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1081.964448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.964448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.364448 (E_RNA) where: Base-Base interactions energy: -635.832 where: short stacking energy: -274.067 Base-Backbone interact. energy: -1.327 local terms energy: -288.205246 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1049.366705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.366705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.966705 (E_RNA) where: Base-Base interactions energy: -621.479 where: short stacking energy: -254.785 Base-Backbone interact. energy: -1.602 local terms energy: -267.885742 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -993.233890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.233890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.833890 (E_RNA) where: Base-Base interactions energy: -572.482 where: short stacking energy: -233.448 Base-Backbone interact. energy: 0.068 local terms energy: -262.420463 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -987.594790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.594790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.794790 (E_RNA) where: Base-Base interactions energy: -565.265 where: short stacking energy: -228.762 Base-Backbone interact. energy: 0.181 local terms energy: -267.710815 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -929.860251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.460251 (E_RNA) where: Base-Base interactions energy: -532.355 where: short stacking energy: -210.808 Base-Backbone interact. energy: -0.961 local terms energy: -238.144363 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -873.325019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.325019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.925019 (E_RNA) where: Base-Base interactions energy: -498.139 where: short stacking energy: -201.402 Base-Backbone interact. energy: -0.089 local terms energy: -225.696485 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: -149.400 (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: 210 Temperature: 1.300000 Total energy: -865.221057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.221057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.421057 (E_RNA) where: Base-Base interactions energy: -488.959 where: short stacking energy: -197.989 Base-Backbone interact. energy: -0.765 local terms energy: -220.697034 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -864.184330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.184330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.584330 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -201.822 Base-Backbone interact. energy: -0.883 local terms energy: -210.509139 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1127.054656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.054656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.054656 (E_RNA) where: Base-Base interactions energy: -694.151 where: short stacking energy: -304.119 Base-Backbone interact. energy: -0.295 local terms energy: -306.609183 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -89.116 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1081.195288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.195288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.795288 (E_RNA) where: Base-Base interactions energy: -638.481 where: short stacking energy: -278.165 Base-Backbone interact. energy: -0.964 local terms energy: -283.349919 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1115.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.649901 (E_RNA) where: Base-Base interactions energy: -700.174 where: short stacking energy: -301.380 Base-Backbone interact. energy: -0.468 local terms energy: -276.008084 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -89.789 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1060.160386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.160386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.160386 (E_RNA) where: Base-Base interactions energy: -636.253 where: short stacking energy: -281.557 Base-Backbone interact. energy: -0.453 local terms energy: -270.454572 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -993.041298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.041298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.441298 (E_RNA) where: Base-Base interactions energy: -592.000 where: short stacking energy: -255.140 Base-Backbone interact. energy: -1.189 local terms energy: -243.252135 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1001.743372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.743372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.143372 (E_RNA) where: Base-Base interactions energy: -608.414 where: short stacking energy: -254.196 Base-Backbone interact. energy: 1.135 local terms energy: -237.864751 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -927.885042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.885042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.485042 (E_RNA) where: Base-Base interactions energy: -540.560 where: short stacking energy: -225.716 Base-Backbone interact. energy: -2.495 local terms energy: -226.429546 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -896.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.965068 (E_RNA) where: Base-Base interactions energy: -498.134 where: short stacking energy: -199.074 Base-Backbone interact. energy: -1.137 local terms energy: -245.694105 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -872.838796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.838796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.638796 (E_RNA) where: Base-Base interactions energy: -501.694 where: short stacking energy: -186.413 Base-Backbone interact. energy: -2.210 local terms energy: -217.734394 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -857.755626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.755626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.155626 (E_RNA) where: Base-Base interactions energy: -509.732 where: short stacking energy: -218.393 Base-Backbone interact. energy: -1.185 local terms energy: -190.238233 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1115.182566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.182566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.582566 (E_RNA) where: Base-Base interactions energy: -661.331 where: short stacking energy: -277.384 Base-Backbone interact. energy: -1.454 local terms energy: -295.797363 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -58.788 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1101.303907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.303907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.303907 (E_RNA) where: Base-Base interactions energy: -693.986 where: short stacking energy: -292.036 Base-Backbone interact. energy: -1.174 local terms energy: -271.144107 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1127.400771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.400771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.800771 (E_RNA) where: Base-Base interactions energy: -701.287 where: short stacking energy: -283.052 Base-Backbone interact. energy: -0.249 local terms energy: -287.264662 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1057.441117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.441117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.041117 (E_RNA) where: Base-Base interactions energy: -620.592 where: short stacking energy: -258.194 Base-Backbone interact. energy: -1.009 local terms energy: -277.440617 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -71.477 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1009.107838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.107838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.707838 (E_RNA) where: Base-Base interactions energy: -583.922 where: short stacking energy: -241.197 Base-Backbone interact. energy: -1.195 local terms energy: -265.590135 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -995.086878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.086878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.486878 (E_RNA) where: Base-Base interactions energy: -593.174 where: short stacking energy: -243.619 Base-Backbone interact. energy: -0.499 local terms energy: -244.814125 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -941.910529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.910529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.110529 (E_RNA) where: Base-Base interactions energy: -540.969 where: short stacking energy: -218.904 Base-Backbone interact. energy: -1.513 local terms energy: -244.628360 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -897.201400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.201400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.401400 (E_RNA) where: Base-Base interactions energy: -525.425 where: short stacking energy: -185.942 Base-Backbone interact. energy: -0.061 local terms energy: -216.915014 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -866.816165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.816165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.816165 (E_RNA) where: Base-Base interactions energy: -501.766 where: short stacking energy: -210.683 Base-Backbone interact. energy: -2.155 local terms energy: -209.894531 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -897.728034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.728034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.528034 (E_RNA) where: Base-Base interactions energy: -522.064 where: short stacking energy: -211.705 Base-Backbone interact. energy: 0.170 local terms energy: -224.633918 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: -151.200 (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: 213 Temperature: 0.900000 Total energy: -1125.225557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.225557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.825557 (E_RNA) where: Base-Base interactions energy: -702.078 where: short stacking energy: -295.151 Base-Backbone interact. energy: 2.349 local terms energy: -267.097160 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1127.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.313372 (E_RNA) where: Base-Base interactions energy: -682.286 where: short stacking energy: -308.601 Base-Backbone interact. energy: -0.589 local terms energy: -302.437559 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -91.708 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1082.690129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.690129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.490129 (E_RNA) where: Base-Base interactions energy: -662.631 where: short stacking energy: -280.346 Base-Backbone interact. energy: 0.911 local terms energy: -287.769864 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -81.743 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1070.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.189135 (E_RNA) where: Base-Base interactions energy: -640.705 where: short stacking energy: -270.201 Base-Backbone interact. energy: -0.542 local terms energy: -272.941780 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -77.812 Dist. restrs. and SS energy: -156.600 (S_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: 213 Temperature: 1.100000 Total energy: -1006.452929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.452929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.852929 (E_RNA) where: Base-Base interactions energy: -596.614 where: short stacking energy: -245.410 Base-Backbone interact. energy: 0.900 local terms energy: -254.138275 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -968.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.576448 (E_RNA) where: Base-Base interactions energy: -553.652 where: short stacking energy: -227.222 Base-Backbone interact. energy: 0.366 local terms energy: -258.290425 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -912.340854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.340854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.140854 (E_RNA) where: Base-Base interactions energy: -524.707 where: short stacking energy: -219.963 Base-Backbone interact. energy: 2.279 local terms energy: -238.712327 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: -151.200 (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: 213 Temperature: 1.250000 Total energy: -909.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.454177 (E_RNA) where: Base-Base interactions energy: -522.317 where: short stacking energy: -220.090 Base-Backbone interact. energy: -0.604 local terms energy: -229.533195 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -847.167258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.167258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.567258 (E_RNA) where: Base-Base interactions energy: -473.877 where: short stacking energy: -196.281 Base-Backbone interact. energy: 1.657 local terms energy: -218.346964 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -863.600450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.600450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.600450 (E_RNA) where: Base-Base interactions energy: -503.564 where: short stacking energy: -203.446 Base-Backbone interact. energy: -0.127 local terms energy: -206.909477 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1121.929951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.129951 (E_RNA) where: Base-Base interactions energy: -677.975 where: short stacking energy: -296.668 Base-Backbone interact. energy: -0.664 local terms energy: -288.490198 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1124.600771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.600771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.200771 (E_RNA) where: Base-Base interactions energy: -679.265 where: short stacking energy: -280.919 Base-Backbone interact. energy: -1.657 local terms energy: -303.278759 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1071.373169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.373169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.173169 (E_RNA) where: Base-Base interactions energy: -639.679 where: short stacking energy: -269.396 Base-Backbone interact. energy: -1.317 local terms energy: -297.176674 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1067.144748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.144748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.544748 (E_RNA) where: Base-Base interactions energy: -640.423 where: short stacking energy: -272.133 Base-Backbone interact. energy: -0.542 local terms energy: -269.579499 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1036.460969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.460969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.660969 (E_RNA) where: Base-Base interactions energy: -599.717 where: short stacking energy: -259.679 Base-Backbone interact. energy: -0.777 local terms energy: -281.166554 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: -154.800 (S_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: 214 Temperature: 1.150000 Total energy: -1022.352293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.352293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.752293 (E_RNA) where: Base-Base interactions energy: -612.764 where: short stacking energy: -258.675 Base-Backbone interact. energy: -2.323 local terms energy: -250.665142 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -938.340974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.340974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.940974 (E_RNA) where: Base-Base interactions energy: -539.830 where: short stacking energy: -231.178 Base-Backbone interact. energy: -1.452 local terms energy: -238.659262 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -888.544032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.544032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.944032 (E_RNA) where: Base-Base interactions energy: -500.330 where: short stacking energy: -198.182 Base-Backbone interact. energy: 1.104 local terms energy: -232.717620 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -860.341488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.341488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.741488 (E_RNA) where: Base-Base interactions energy: -479.021 where: short stacking energy: -193.228 Base-Backbone interact. energy: -1.238 local terms energy: -223.482170 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: -156.600 (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: 214 Temperature: 1.350000 Total energy: -822.480649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.480649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.680649 (E_RNA) where: Base-Base interactions energy: -476.756 where: short stacking energy: -207.189 Base-Backbone interact. energy: -0.330 local terms energy: -199.595271 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: -145.800 (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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1134.123417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.123417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.523417 (E_RNA) where: Base-Base interactions energy: -667.989 where: short stacking energy: -285.277 Base-Backbone interact. energy: -1.224 local terms energy: -308.309826 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -84.677 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1077.506320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.506320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.706320 (E_RNA) where: Base-Base interactions energy: -644.670 where: short stacking energy: -282.330 Base-Backbone interact. energy: -2.563 local terms energy: -293.473133 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1105.854249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.854249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.454249 (E_RNA) where: Base-Base interactions energy: -685.557 where: short stacking energy: -281.919 Base-Backbone interact. energy: -1.724 local terms energy: -278.173217 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1067.179182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.179182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.179182 (E_RNA) where: Base-Base interactions energy: -635.819 where: short stacking energy: -280.728 Base-Backbone interact. energy: 0.308 local terms energy: -278.668475 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1031.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.933383 (E_RNA) where: Base-Base interactions energy: -611.979 where: short stacking energy: -249.456 Base-Backbone interact. energy: -0.976 local terms energy: -259.978517 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -62.622 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -71.909 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1001.439930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.439930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.039930 (E_RNA) where: Base-Base interactions energy: -586.101 where: short stacking energy: -252.149 Base-Backbone interact. energy: -1.737 local terms energy: -255.202243 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -927.791591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.791591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.791591 (E_RNA) where: Base-Base interactions energy: -533.762 where: short stacking energy: -222.303 Base-Backbone interact. energy: 2.865 local terms energy: -243.894457 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: -153.000 (S_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: 215 Temperature: 1.250000 Total energy: -905.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.288993 (E_RNA) where: Base-Base interactions energy: -525.332 where: short stacking energy: -215.405 Base-Backbone interact. energy: 2.937 local terms energy: -227.893539 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -867.017681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.017681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.017681 (E_RNA) where: Base-Base interactions energy: -489.232 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.727 local terms energy: -224.058973 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -841.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.112451 (E_RNA) where: Base-Base interactions energy: -491.366 where: short stacking energy: -190.044 Base-Backbone interact. energy: -0.564 local terms energy: -195.181530 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -154.800 (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: 216 Temperature: 0.900000 Total energy: -1130.758841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.758841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.758841 (E_RNA) where: Base-Base interactions energy: -671.168 where: short stacking energy: -286.876 Base-Backbone interact. energy: -0.532 local terms energy: -324.058294 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1110.788491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.788491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.388491 (E_RNA) where: Base-Base interactions energy: -645.048 where: short stacking energy: -281.728 Base-Backbone interact. energy: -0.079 local terms energy: -307.261298 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1112.334596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.334596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.534596 (E_RNA) where: Base-Base interactions energy: -682.942 where: short stacking energy: -282.444 Base-Backbone interact. energy: -1.494 local terms energy: -291.098403 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -77.242 Dist. restrs. and SS energy: -136.800 (S_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: 216 Temperature: 1.050000 Total energy: -1063.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.394742 (E_RNA) where: Base-Base interactions energy: -633.167 where: short stacking energy: -270.697 Base-Backbone interact. energy: 1.561 local terms energy: -273.788124 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1020.082766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.082766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.482766 (E_RNA) where: Base-Base interactions energy: -591.069 where: short stacking energy: -248.939 Base-Backbone interact. energy: -2.376 local terms energy: -270.037601 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -977.362235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.362235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.362235 (E_RNA) where: Base-Base interactions energy: -584.721 where: short stacking energy: -244.555 Base-Backbone interact. energy: -0.625 local terms energy: -239.015826 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -955.745031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.745031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.745031 (E_RNA) where: Base-Base interactions energy: -557.045 where: short stacking energy: -230.387 Base-Backbone interact. energy: -0.651 local terms energy: -245.048471 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -63.697 Dist. restrs. and SS energy: -153.000 (S_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: 216 Temperature: 1.250000 Total energy: -904.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.717379 (E_RNA) where: Base-Base interactions energy: -521.693 where: short stacking energy: -210.414 Base-Backbone interact. energy: -0.187 local terms energy: -225.838170 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -881.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.513631 (E_RNA) where: Base-Base interactions energy: -487.947 where: short stacking energy: -208.921 Base-Backbone interact. energy: 0.140 local terms energy: -238.706958 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -846.387882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.387882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.987882 (E_RNA) where: Base-Base interactions energy: -475.982 where: short stacking energy: -198.155 Base-Backbone interact. energy: -1.032 local terms energy: -219.973476 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1121.980485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.980485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.180485 (E_RNA) where: Base-Base interactions energy: -692.349 where: short stacking energy: -286.739 Base-Backbone interact. energy: -0.910 local terms energy: -291.921382 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -86.066 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1129.282867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.282867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.882867 (E_RNA) where: Base-Base interactions energy: -700.749 where: short stacking energy: -299.088 Base-Backbone interact. energy: -0.511 local terms energy: -287.623152 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -88.544 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1089.309243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.309243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.509243 (E_RNA) where: Base-Base interactions energy: -639.518 where: short stacking energy: -289.003 Base-Backbone interact. energy: -1.005 local terms energy: -293.985896 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -79.777 Dist. restrs. and SS energy: -154.800 (S_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: 217 Temperature: 1.050000 Total energy: -1045.524679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.524679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.924679 (E_RNA) where: Base-Base interactions energy: -613.337 where: short stacking energy: -249.848 Base-Backbone interact. energy: 0.563 local terms energy: -276.150548 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -995.060381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.060381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.260381 (E_RNA) where: Base-Base interactions energy: -578.669 where: short stacking energy: -249.088 Base-Backbone interact. energy: 0.232 local terms energy: -261.823415 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -954.121730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.121730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.121730 (E_RNA) where: Base-Base interactions energy: -564.682 where: short stacking energy: -232.613 Base-Backbone interact. energy: -0.633 local terms energy: -235.806709 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -937.107465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.107465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.907465 (E_RNA) where: Base-Base interactions energy: -535.088 where: short stacking energy: -226.517 Base-Backbone interact. energy: -0.255 local terms energy: -250.564192 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -912.373296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.373296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.573296 (E_RNA) where: Base-Base interactions energy: -524.404 where: short stacking energy: -211.256 Base-Backbone interact. energy: 1.608 local terms energy: -234.777405 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -892.784007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.784007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.384007 (E_RNA) where: Base-Base interactions energy: -496.813 where: short stacking energy: -209.704 Base-Backbone interact. energy: 5.866 local terms energy: -243.436761 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: -158.400 (S_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: 217 Temperature: 1.350000 Total energy: -828.784722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.784722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.984722 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -197.257 Base-Backbone interact. energy: -0.694 local terms energy: -212.832521 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: -154.800 (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: 218 Temperature: 0.900000 Total energy: -1145.391341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.391341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.591341 (E_RNA) where: Base-Base interactions energy: -704.922 where: short stacking energy: -292.427 Base-Backbone interact. energy: -1.148 local terms energy: -302.521569 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -90.310 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1162.964307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.964307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.764307 (E_RNA) where: Base-Base interactions energy: -707.376 where: short stacking energy: -301.105 Base-Backbone interact. energy: -0.780 local terms energy: -312.608958 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -91.438 Dist. restrs. and SS energy: -142.200 (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: 218 Temperature: 1.000000 Total energy: -1083.570546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.570546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.170546 (E_RNA) where: Base-Base interactions energy: -651.549 where: short stacking energy: -276.433 Base-Backbone interact. energy: -0.248 local terms energy: -273.372997 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1063.220166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.220166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.620166 (E_RNA) where: Base-Base interactions energy: -632.378 where: short stacking energy: -270.261 Base-Backbone interact. energy: -1.146 local terms energy: -273.095783 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -990.296787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.296787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.496787 (E_RNA) where: Base-Base interactions energy: -578.789 where: short stacking energy: -235.834 Base-Backbone interact. energy: -0.426 local terms energy: -256.281961 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -943.978456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.978456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.578456 (E_RNA) where: Base-Base interactions energy: -547.152 where: short stacking energy: -233.266 Base-Backbone interact. energy: -1.287 local terms energy: -246.139164 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -881.494037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.494037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.894037 (E_RNA) where: Base-Base interactions energy: -499.642 where: short stacking energy: -206.352 Base-Backbone interact. energy: -0.263 local terms energy: -224.989593 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -909.339434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.339434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.739434 (E_RNA) where: Base-Base interactions energy: -517.721 where: short stacking energy: -201.258 Base-Backbone interact. energy: 0.200 local terms energy: -235.218633 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -865.272066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.272066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.872066 (E_RNA) where: Base-Base interactions energy: -492.574 where: short stacking energy: -201.753 Base-Backbone interact. energy: -1.263 local terms energy: -213.035638 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: -158.400 (S_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: 218 Temperature: 1.350000 Total energy: -855.197656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.197656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.397656 (E_RNA) where: Base-Base interactions energy: -486.217 where: short stacking energy: -187.915 Base-Backbone interact. energy: -0.967 local terms energy: -213.213564 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: -154.800 (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: 219 Temperature: 0.900000 Total energy: -1122.203985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.203985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.203985 (E_RNA) where: Base-Base interactions energy: -684.112 where: short stacking energy: -290.689 Base-Backbone interact. energy: -0.101 local terms energy: -302.991120 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -88.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1142.350444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.350444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.950444 (E_RNA) where: Base-Base interactions energy: -696.176 where: short stacking energy: -301.732 Base-Backbone interact. energy: -0.786 local terms energy: -304.988738 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -88.143 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1096.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.689613 (E_RNA) where: Base-Base interactions energy: -659.353 where: short stacking energy: -282.511 Base-Backbone interact. energy: -0.876 local terms energy: -281.461004 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -86.345 Dist. restrs. and SS energy: -154.800 (S_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: 219 Temperature: 1.050000 Total energy: -1048.478854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.478854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.878854 (E_RNA) where: Base-Base interactions energy: -612.142 where: short stacking energy: -241.889 Base-Backbone interact. energy: -0.413 local terms energy: -279.323885 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -994.045814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.045814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.245814 (E_RNA) where: Base-Base interactions energy: -576.774 where: short stacking energy: -236.568 Base-Backbone interact. energy: -1.520 local terms energy: -260.951529 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -154.800 (S_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: -885.886087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.886087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.086087 (E_RNA) where: Base-Base interactions energy: -510.815 where: short stacking energy: -212.165 Base-Backbone interact. energy: -0.591 local terms energy: -219.679727 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -889.031466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.031466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.431466 (E_RNA) where: Base-Base interactions energy: -492.725 where: short stacking energy: -196.415 Base-Backbone interact. energy: -0.745 local terms energy: -238.961913 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -887.149314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.149314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.349314 (E_RNA) where: Base-Base interactions energy: -521.087 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.408 local terms energy: -210.853925 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -859.969071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.969071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.569071 (E_RNA) where: Base-Base interactions energy: -482.986 where: short stacking energy: -203.637 Base-Backbone interact. energy: 5.153 local terms energy: -223.736269 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: -158.400 (S_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: 219 Temperature: 1.350000 Total energy: -860.450654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.450654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.450654 (E_RNA) where: Base-Base interactions energy: -488.527 where: short stacking energy: -207.191 Base-Backbone interact. energy: -0.595 local terms energy: -218.328460 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1150.351776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.351776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.951776 (E_RNA) where: Base-Base interactions energy: -696.851 where: short stacking energy: -299.797 Base-Backbone interact. energy: -0.032 local terms energy: -313.069357 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -51.726 tors. eta vs tors. theta energy: -88.562 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1119.690902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.690902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.690902 (E_RNA) where: Base-Base interactions energy: -690.011 where: short stacking energy: -292.763 Base-Backbone interact. energy: -1.356 local terms energy: -293.323335 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -58.907 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1065.834701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.834701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.434701 (E_RNA) where: Base-Base interactions energy: -633.123 where: short stacking energy: -272.286 Base-Backbone interact. energy: 0.059 local terms energy: -274.371074 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -54.003 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1062.407329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.407329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.807329 (E_RNA) where: Base-Base interactions energy: -641.414 where: short stacking energy: -274.099 Base-Backbone interact. energy: -1.360 local terms energy: -263.033254 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -84.777 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -991.924132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.924132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.324132 (E_RNA) where: Base-Base interactions energy: -580.669 where: short stacking energy: -247.741 Base-Backbone interact. energy: 0.427 local terms energy: -255.081926 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -877.463431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.463431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.863431 (E_RNA) where: Base-Base interactions energy: -488.410 where: short stacking energy: -185.627 Base-Backbone interact. energy: -1.707 local terms energy: -230.746922 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -923.016733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.016733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.616733 (E_RNA) where: Base-Base interactions energy: -525.328 where: short stacking energy: -208.167 Base-Backbone interact. energy: -0.590 local terms energy: -238.698930 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -898.542738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.542738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.742738 (E_RNA) where: Base-Base interactions energy: -508.687 where: short stacking energy: -206.659 Base-Backbone interact. energy: -0.683 local terms energy: -234.372576 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -870.141865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.141865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.941865 (E_RNA) where: Base-Base interactions energy: -473.647 where: short stacking energy: -185.479 Base-Backbone interact. energy: -0.845 local terms energy: -244.450282 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -830.715590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.715590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.115590 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -180.946 Base-Backbone interact. energy: -1.149 local terms energy: -227.909711 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1138.149293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.149293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.549293 (E_RNA) where: Base-Base interactions energy: -702.701 where: short stacking energy: -302.626 Base-Backbone interact. energy: -1.219 local terms energy: -295.629480 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1093.455456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.655456 (E_RNA) where: Base-Base interactions energy: -665.286 where: short stacking energy: -273.989 Base-Backbone interact. energy: -0.164 local terms energy: -291.205318 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -83.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1052.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.129429 (E_RNA) where: Base-Base interactions energy: -615.574 where: short stacking energy: -278.911 Base-Backbone interact. energy: -1.012 local terms energy: -277.543684 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1062.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.743800 (E_RNA) where: Base-Base interactions energy: -635.315 where: short stacking energy: -256.395 Base-Backbone interact. energy: 0.127 local terms energy: -268.555483 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1033.352980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.352980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.952980 (E_RNA) where: Base-Base interactions energy: -609.363 where: short stacking energy: -262.183 Base-Backbone interact. energy: -0.079 local terms energy: -265.510803 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -965.541531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.541531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.141531 (E_RNA) where: Base-Base interactions energy: -561.154 where: short stacking energy: -216.387 Base-Backbone interact. energy: -1.031 local terms energy: -244.956549 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -882.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.370485 (E_RNA) where: Base-Base interactions energy: -506.517 where: short stacking energy: -205.119 Base-Backbone interact. energy: 3.620 local terms energy: -226.473848 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -911.916492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.916492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.116492 (E_RNA) where: Base-Base interactions energy: -523.261 where: short stacking energy: -211.921 Base-Backbone interact. energy: -1.098 local terms energy: -232.756744 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -879.544847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.544847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.344847 (E_RNA) where: Base-Base interactions energy: -491.116 where: short stacking energy: -203.756 Base-Backbone interact. energy: -2.699 local terms energy: -234.529308 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -819.249874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.249874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.449874 (E_RNA) where: Base-Base interactions energy: -462.544 where: short stacking energy: -183.171 Base-Backbone interact. energy: -0.437 local terms energy: -201.469220 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1148.454625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.454625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.854625 (E_RNA) where: Base-Base interactions energy: -707.067 where: short stacking energy: -300.308 Base-Backbone interact. energy: -0.697 local terms energy: -302.091199 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -87.614 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1116.982312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.982312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.782312 (E_RNA) where: Base-Base interactions energy: -683.475 where: short stacking energy: -292.938 Base-Backbone interact. energy: -0.256 local terms energy: -300.052070 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -90.659 Dist. restrs. and SS energy: -133.200 (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: 222 Temperature: 1.000000 Total energy: -1055.548080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.548080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.148080 (E_RNA) where: Base-Base interactions energy: -622.481 where: short stacking energy: -261.294 Base-Backbone interact. energy: 0.705 local terms energy: -275.372248 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1052.129316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.129316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.329316 (E_RNA) where: Base-Base interactions energy: -627.796 where: short stacking energy: -268.823 Base-Backbone interact. energy: -0.686 local terms energy: -268.847481 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1009.519830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.519830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.919830 (E_RNA) where: Base-Base interactions energy: -582.227 where: short stacking energy: -244.394 Base-Backbone interact. energy: -0.964 local terms energy: -269.729064 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -959.691780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.691780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.891780 (E_RNA) where: Base-Base interactions energy: -555.234 where: short stacking energy: -227.552 Base-Backbone interact. energy: 1.637 local terms energy: -251.295062 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -930.767625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.767625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.367625 (E_RNA) where: Base-Base interactions energy: -552.063 where: short stacking energy: -223.193 Base-Backbone interact. energy: -1.058 local terms energy: -219.246052 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: -158.400 (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: 222 Temperature: 1.250000 Total energy: -944.814265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.814265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.214265 (E_RNA) where: Base-Base interactions energy: -536.286 where: short stacking energy: -228.522 Base-Backbone interact. energy: -1.276 local terms energy: -250.652111 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -885.189054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.189054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.589054 (E_RNA) where: Base-Base interactions energy: -502.838 where: short stacking energy: -193.519 Base-Backbone interact. energy: 0.648 local terms energy: -226.399163 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -819.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.808793 (E_RNA) where: Base-Base interactions energy: -471.242 where: short stacking energy: -182.672 Base-Backbone interact. energy: 1.629 local terms energy: -198.196407 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1139.422758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.422758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.222758 (E_RNA) where: Base-Base interactions energy: -696.740 where: short stacking energy: -289.739 Base-Backbone interact. energy: -0.319 local terms energy: -300.163618 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -88.444 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1117.406266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.406266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.606266 (E_RNA) where: Base-Base interactions energy: -676.191 where: short stacking energy: -285.736 Base-Backbone interact. energy: -0.471 local terms energy: -303.945043 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1075.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.452752 (E_RNA) where: Base-Base interactions energy: -621.758 where: short stacking energy: -255.095 Base-Backbone interact. energy: -0.561 local terms energy: -295.134457 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1033.455277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.455277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.455277 (E_RNA) where: Base-Base interactions energy: -606.787 where: short stacking energy: -248.407 Base-Backbone interact. energy: -0.133 local terms energy: -273.535644 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1019.985374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.985374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.985374 (E_RNA) where: Base-Base interactions energy: -588.412 where: short stacking energy: -246.886 Base-Backbone interact. energy: -0.855 local terms energy: -277.717805 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -975.584172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.584172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.984172 (E_RNA) where: Base-Base interactions energy: -556.775 where: short stacking energy: -239.048 Base-Backbone interact. energy: -1.067 local terms energy: -261.141688 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -933.495122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.495122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.895122 (E_RNA) where: Base-Base interactions energy: -543.721 where: short stacking energy: -230.017 Base-Backbone interact. energy: -0.669 local terms energy: -232.505311 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -63.906 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -883.809734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.809734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.009734 (E_RNA) where: Base-Base interactions energy: -520.398 where: short stacking energy: -198.890 Base-Backbone interact. energy: 2.114 local terms energy: -210.725776 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -893.103346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.103346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.903346 (E_RNA) where: Base-Base interactions energy: -517.430 where: short stacking energy: -211.831 Base-Backbone interact. energy: -0.397 local terms energy: -224.076180 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -806.945548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.945548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.145548 (E_RNA) where: Base-Base interactions energy: -470.008 where: short stacking energy: -181.639 Base-Backbone interact. energy: 3.548 local terms energy: -185.685339 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1161.359456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.359456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.559456 (E_RNA) where: Base-Base interactions energy: -712.371 where: short stacking energy: -311.889 Base-Backbone interact. energy: -1.447 local terms energy: -310.741365 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -69.975 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1122.500429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.500429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.500429 (E_RNA) where: Base-Base interactions energy: -702.014 where: short stacking energy: -303.112 Base-Backbone interact. energy: 0.496 local terms energy: -285.981841 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -85.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1073.998730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.998730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.598730 (E_RNA) where: Base-Base interactions energy: -638.469 where: short stacking energy: -271.132 Base-Backbone interact. energy: -1.259 local terms energy: -275.870726 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1057.141555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.141555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.541555 (E_RNA) where: Base-Base interactions energy: -623.099 where: short stacking energy: -271.232 Base-Backbone interact. energy: -0.215 local terms energy: -277.227546 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: -156.600 (S_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: 224 Temperature: 1.100000 Total energy: -996.976915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.976915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.576915 (E_RNA) where: Base-Base interactions energy: -576.676 where: short stacking energy: -235.568 Base-Backbone interact. energy: -0.048 local terms energy: -261.853022 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: -158.400 (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: 224 Temperature: 1.150000 Total energy: -958.119272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.119272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.719272 (E_RNA) where: Base-Base interactions energy: -563.670 where: short stacking energy: -247.770 Base-Backbone interact. energy: -0.651 local terms energy: -235.397602 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -942.801750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.801750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.801750 (E_RNA) where: Base-Base interactions energy: -552.326 where: short stacking energy: -225.799 Base-Backbone interact. energy: -1.883 local terms energy: -235.592688 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: -153.000 (S_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: -888.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.625383 (E_RNA) where: Base-Base interactions energy: -506.897 where: short stacking energy: -207.868 Base-Backbone interact. energy: -0.128 local terms energy: -228.600621 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -856.475168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.475168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.675168 (E_RNA) where: Base-Base interactions energy: -484.938 where: short stacking energy: -190.768 Base-Backbone interact. energy: -0.710 local terms energy: -216.028011 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -845.104578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.104578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.304578 (E_RNA) where: Base-Base interactions energy: -493.242 where: short stacking energy: -177.489 Base-Backbone interact. energy: 1.827 local terms energy: -198.889113 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1165.285961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.285961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.085961 (E_RNA) where: Base-Base interactions energy: -718.644 where: short stacking energy: -306.231 Base-Backbone interact. energy: -0.030 local terms energy: -304.412161 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -90.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1122.279170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.279170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.079170 (E_RNA) where: Base-Base interactions energy: -690.196 where: short stacking energy: -293.865 Base-Backbone interact. energy: -0.526 local terms energy: -298.356551 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: -133.200 (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: 225 Temperature: 1.000000 Total energy: -1098.812172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.812172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.812172 (E_RNA) where: Base-Base interactions energy: -651.629 where: short stacking energy: -273.317 Base-Backbone interact. energy: -0.989 local terms energy: -293.194158 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -62.639 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: -153.000 (S_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: 225 Temperature: 1.050000 Total energy: -1061.926421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.926421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.526421 (E_RNA) where: Base-Base interactions energy: -631.459 where: short stacking energy: -268.098 Base-Backbone interact. energy: -0.804 local terms energy: -271.262825 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -992.201193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.201193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.401193 (E_RNA) where: Base-Base interactions energy: -588.571 where: short stacking energy: -250.954 Base-Backbone interact. energy: 1.622 local terms energy: -250.452610 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: -154.800 (S_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: -966.532388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.532388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.132388 (E_RNA) where: Base-Base interactions energy: -555.526 where: short stacking energy: -227.662 Base-Backbone interact. energy: 0.974 local terms energy: -253.580781 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -949.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.129861 (E_RNA) where: Base-Base interactions energy: -547.587 where: short stacking energy: -231.720 Base-Backbone interact. energy: -2.854 local terms energy: -240.688592 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -56.828 Dist. restrs. and SS energy: -158.400 (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: 225 Temperature: 1.250000 Total energy: -895.401583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.401583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.401583 (E_RNA) where: Base-Base interactions energy: -518.376 where: short stacking energy: -220.424 Base-Backbone interact. energy: -1.356 local terms energy: -222.669922 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -841.765761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.765761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.965761 (E_RNA) where: Base-Base interactions energy: -480.657 where: short stacking energy: -196.600 Base-Backbone interact. energy: -0.944 local terms energy: -205.365011 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -829.957940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.957940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.557940 (E_RNA) where: Base-Base interactions energy: -481.934 where: short stacking energy: -192.834 Base-Backbone interact. energy: -0.601 local terms energy: -189.023680 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1144.255096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.255096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.255096 (E_RNA) where: Base-Base interactions energy: -703.710 where: short stacking energy: -307.964 Base-Backbone interact. energy: -0.882 local terms energy: -304.663255 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1138.190400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.190400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.990400 (E_RNA) where: Base-Base interactions energy: -697.558 where: short stacking energy: -301.108 Base-Backbone interact. energy: 0.578 local terms energy: -299.009683 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -91.642 Dist. restrs. and SS energy: -142.200 (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: 226 Temperature: 1.000000 Total energy: -1092.454279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.454279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.054279 (E_RNA) where: Base-Base interactions energy: -653.402 where: short stacking energy: -277.650 Base-Backbone interact. energy: -1.824 local terms energy: -278.828531 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1039.811881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.811881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.411881 (E_RNA) where: Base-Base interactions energy: -611.849 where: short stacking energy: -262.264 Base-Backbone interact. energy: 0.134 local terms energy: -269.697166 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -985.924786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.924786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.924786 (E_RNA) where: Base-Base interactions energy: -571.923 where: short stacking energy: -241.723 Base-Backbone interact. energy: 2.041 local terms energy: -263.043296 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1002.768283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.768283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.168283 (E_RNA) where: Base-Base interactions energy: -586.168 where: short stacking energy: -248.253 Base-Backbone interact. energy: 0.178 local terms energy: -260.177886 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1007.649666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.049666 (E_RNA) where: Base-Base interactions energy: -597.311 where: short stacking energy: -235.840 Base-Backbone interact. energy: 0.580 local terms energy: -254.318167 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -889.058752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.058752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.858752 (E_RNA) where: Base-Base interactions energy: -510.392 where: short stacking energy: -187.606 Base-Backbone interact. energy: 4.723 local terms energy: -232.189811 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -883.643240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.643240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.043240 (E_RNA) where: Base-Base interactions energy: -483.791 where: short stacking energy: -199.173 Base-Backbone interact. energy: -0.103 local terms energy: -243.149247 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -859.186367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.186367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.186367 (E_RNA) where: Base-Base interactions energy: -488.500 where: short stacking energy: -192.584 Base-Backbone interact. energy: 2.548 local terms energy: -220.234890 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1144.291850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.291850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.491850 (E_RNA) where: Base-Base interactions energy: -711.940 where: short stacking energy: -301.272 Base-Backbone interact. energy: -0.764 local terms energy: -294.787291 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -87.533 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1136.350362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.350362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.750362 (E_RNA) where: Base-Base interactions energy: -696.184 where: short stacking energy: -287.166 Base-Backbone interact. energy: -0.338 local terms energy: -301.228583 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -92.173 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1095.184743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.184743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.784743 (E_RNA) where: Base-Base interactions energy: -651.289 where: short stacking energy: -285.053 Base-Backbone interact. energy: -1.532 local terms energy: -283.964392 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1018.372566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.372566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.172566 (E_RNA) where: Base-Base interactions energy: -587.767 where: short stacking energy: -262.684 Base-Backbone interact. energy: -0.733 local terms energy: -278.673121 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1025.148800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.148800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.548800 (E_RNA) where: Base-Base interactions energy: -604.515 where: short stacking energy: -249.442 Base-Backbone interact. energy: 0.463 local terms energy: -264.497758 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -977.935827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.935827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.135827 (E_RNA) where: Base-Base interactions energy: -551.194 where: short stacking energy: -222.856 Base-Backbone interact. energy: -0.516 local terms energy: -271.425931 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -935.356433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.356433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.756433 (E_RNA) where: Base-Base interactions energy: -541.300 where: short stacking energy: -212.796 Base-Backbone interact. energy: -0.119 local terms energy: -237.337257 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -873.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.829668 (E_RNA) where: Base-Base interactions energy: -496.727 where: short stacking energy: -210.330 Base-Backbone interact. energy: -0.806 local terms energy: -223.296600 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -849.704874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.704874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.704874 (E_RNA) where: Base-Base interactions energy: -495.592 where: short stacking energy: -202.486 Base-Backbone interact. energy: -0.609 local terms energy: -200.504037 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -848.608639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.608639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.608639 (E_RNA) where: Base-Base interactions energy: -508.145 where: short stacking energy: -198.897 Base-Backbone interact. energy: -1.107 local terms energy: -186.356724 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1139.448611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.448611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.448611 (E_RNA) where: Base-Base interactions energy: -696.318 where: short stacking energy: -300.909 Base-Backbone interact. energy: -0.424 local terms energy: -307.706732 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -89.238 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1138.270840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.270840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.070840 (E_RNA) where: Base-Base interactions energy: -686.262 where: short stacking energy: -287.372 Base-Backbone interact. energy: -0.546 local terms energy: -309.262527 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -89.126 Dist. restrs. and SS energy: -142.200 (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: 228 Temperature: 1.000000 Total energy: -1078.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.953975 (E_RNA) where: Base-Base interactions energy: -643.458 where: short stacking energy: -267.289 Base-Backbone interact. energy: -1.169 local terms energy: -275.326905 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1032.023306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.023306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.223306 (E_RNA) where: Base-Base interactions energy: -607.488 where: short stacking energy: -264.330 Base-Backbone interact. energy: -2.188 local terms energy: -267.547214 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1034.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.983031 (E_RNA) where: Base-Base interactions energy: -602.254 where: short stacking energy: -255.903 Base-Backbone interact. energy: 1.412 local terms energy: -277.141178 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -972.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.398856 (E_RNA) where: Base-Base interactions energy: -573.015 where: short stacking energy: -233.484 Base-Backbone interact. energy: 2.968 local terms energy: -246.351975 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -910.641647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.641647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.441647 (E_RNA) where: Base-Base interactions energy: -531.591 where: short stacking energy: -222.573 Base-Backbone interact. energy: 0.591 local terms energy: -228.441967 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -886.715043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.715043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.115043 (E_RNA) where: Base-Base interactions energy: -516.989 where: short stacking energy: -206.944 Base-Backbone interact. energy: -0.295 local terms energy: -212.831892 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -823.296246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.296246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.496246 (E_RNA) where: Base-Base interactions energy: -470.118 where: short stacking energy: -193.555 Base-Backbone interact. energy: 0.988 local terms energy: -199.365802 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -849.420459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.420459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.620459 (E_RNA) where: Base-Base interactions energy: -483.097 where: short stacking energy: -196.159 Base-Backbone interact. energy: 1.542 local terms energy: -213.065230 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: -154.800 (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: 229 Temperature: 0.900000 Total energy: -1142.445989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.445989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.645989 (E_RNA) where: Base-Base interactions energy: -696.216 where: short stacking energy: -291.076 Base-Backbone interact. energy: -0.775 local terms energy: -308.654514 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1137.569353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.569353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.369353 (E_RNA) where: Base-Base interactions energy: -701.854 where: short stacking energy: -313.583 Base-Backbone interact. energy: -1.542 local terms energy: -300.974068 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: -133.200 (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: 229 Temperature: 1.000000 Total energy: -1085.576826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.576826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.976826 (E_RNA) where: Base-Base interactions energy: -642.227 where: short stacking energy: -277.794 Base-Backbone interact. energy: -0.968 local terms energy: -285.782069 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1060.075802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.075802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.075802 (E_RNA) where: Base-Base interactions energy: -640.747 where: short stacking energy: -262.562 Base-Backbone interact. energy: -0.393 local terms energy: -265.935666 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1012.433587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.433587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.633587 (E_RNA) where: Base-Base interactions energy: -594.028 where: short stacking energy: -241.204 Base-Backbone interact. energy: -0.554 local terms energy: -263.051967 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -966.875971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.875971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.475971 (E_RNA) where: Base-Base interactions energy: -565.778 where: short stacking energy: -231.110 Base-Backbone interact. energy: -0.748 local terms energy: -241.949580 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -906.998672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.998672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.198672 (E_RNA) where: Base-Base interactions energy: -511.989 where: short stacking energy: -219.513 Base-Backbone interact. energy: 1.253 local terms energy: -241.462965 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -910.658878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.658878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.858878 (E_RNA) where: Base-Base interactions energy: -532.985 where: short stacking energy: -217.286 Base-Backbone interact. energy: -0.929 local terms energy: -221.944864 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -839.423976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.423976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.823976 (E_RNA) where: Base-Base interactions energy: -486.368 where: short stacking energy: -196.418 Base-Backbone interact. energy: -0.526 local terms energy: -204.930557 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -817.829500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.829500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.429500 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.951 local terms energy: -190.269061 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1142.418058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.418058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.818058 (E_RNA) where: Base-Base interactions energy: -696.925 where: short stacking energy: -294.148 Base-Backbone interact. energy: -1.476 local terms energy: -305.416700 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -87.068 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1107.088311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.088311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.088311 (E_RNA) where: Base-Base interactions energy: -675.277 where: short stacking energy: -287.823 Base-Backbone interact. energy: -0.621 local terms energy: -296.189351 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -87.633 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1096.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.454662 (E_RNA) where: Base-Base interactions energy: -642.593 where: short stacking energy: -276.663 Base-Backbone interact. energy: -0.661 local terms energy: -295.200451 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1069.799951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.799951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.399951 (E_RNA) where: Base-Base interactions energy: -626.514 where: short stacking energy: -265.057 Base-Backbone interact. energy: 0.123 local terms energy: -285.008552 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -984.008301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.008301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.208301 (E_RNA) where: Base-Base interactions energy: -576.476 where: short stacking energy: -237.920 Base-Backbone interact. energy: -1.144 local terms energy: -251.588631 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -962.046993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.046993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.446993 (E_RNA) where: Base-Base interactions energy: -567.840 where: short stacking energy: -254.422 Base-Backbone interact. energy: -1.381 local terms energy: -236.225839 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -917.956657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.956657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.556657 (E_RNA) where: Base-Base interactions energy: -551.995 where: short stacking energy: -218.832 Base-Backbone interact. energy: -0.604 local terms energy: -206.958543 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -857.314939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.314939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.714939 (E_RNA) where: Base-Base interactions energy: -491.480 where: short stacking energy: -192.281 Base-Backbone interact. energy: 0.243 local terms energy: -209.477551 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -830.091566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.091566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.891566 (E_RNA) where: Base-Base interactions energy: -473.907 where: short stacking energy: -199.105 Base-Backbone interact. energy: 0.364 local terms energy: -205.348138 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -831.504650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.504650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.504650 (E_RNA) where: Base-Base interactions energy: -457.575 where: short stacking energy: -178.599 Base-Backbone interact. energy: -0.067 local terms energy: -220.861898 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1177.194317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.194317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.794317 (E_RNA) where: Base-Base interactions energy: -711.238 where: short stacking energy: -313.878 Base-Backbone interact. energy: -0.575 local terms energy: -324.980730 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -94.815 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1120.951852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.951852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.551852 (E_RNA) where: Base-Base interactions energy: -656.845 where: short stacking energy: -286.836 Base-Backbone interact. energy: -1.480 local terms energy: -304.227577 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -82.504 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1093.419337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.419337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.419337 (E_RNA) where: Base-Base interactions energy: -667.834 where: short stacking energy: -289.286 Base-Backbone interact. energy: -0.578 local terms energy: -290.006850 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -89.900 Dist. restrs. and SS energy: -135.000 (S_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: 231 Temperature: 1.050000 Total energy: -1059.665547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.665547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.265547 (E_RNA) where: Base-Base interactions energy: -636.327 where: short stacking energy: -258.103 Base-Backbone interact. energy: -1.407 local terms energy: -263.531620 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -73.724 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1068.742138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.942138 (E_RNA) where: Base-Base interactions energy: -613.410 where: short stacking energy: -261.918 Base-Backbone interact. energy: -0.176 local terms energy: -300.355844 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: -154.800 (S_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: 231 Temperature: 1.150000 Total energy: -934.036187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.036187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.436187 (E_RNA) where: Base-Base interactions energy: -545.846 where: short stacking energy: -222.747 Base-Backbone interact. energy: -1.207 local terms energy: -230.382896 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -960.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.446752 (E_RNA) where: Base-Base interactions energy: -564.085 where: short stacking energy: -219.652 Base-Backbone interact. energy: -0.659 local terms energy: -237.702664 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -879.109861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.109861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.709861 (E_RNA) where: Base-Base interactions energy: -506.238 where: short stacking energy: -202.049 Base-Backbone interact. energy: -1.013 local terms energy: -213.458756 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -859.055547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.055547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.255547 (E_RNA) where: Base-Base interactions energy: -498.483 where: short stacking energy: -202.716 Base-Backbone interact. energy: 1.948 local terms energy: -207.719806 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -829.874667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.874667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.474667 (E_RNA) where: Base-Base interactions energy: -453.397 where: short stacking energy: -168.832 Base-Backbone interact. energy: 1.008 local terms energy: -219.085211 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1159.548183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.548183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.748183 (E_RNA) where: Base-Base interactions energy: -727.633 where: short stacking energy: -304.155 Base-Backbone interact. energy: -0.260 local terms energy: -294.855462 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -87.439 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1114.865280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.865280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.265280 (E_RNA) where: Base-Base interactions energy: -667.301 where: short stacking energy: -300.378 Base-Backbone interact. energy: -0.048 local terms energy: -290.916152 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1083.064831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.064831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.264831 (E_RNA) where: Base-Base interactions energy: -651.446 where: short stacking energy: -274.143 Base-Backbone interact. energy: -1.815 local terms energy: -293.003956 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: -136.800 (S_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: 232 Temperature: 1.050000 Total energy: -1041.384159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.584159 (E_RNA) where: Base-Base interactions energy: -620.149 where: short stacking energy: -265.908 Base-Backbone interact. energy: -0.967 local terms energy: -265.468472 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1043.820132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.820132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.620132 (E_RNA) where: Base-Base interactions energy: -602.509 where: short stacking energy: -258.494 Base-Backbone interact. energy: -1.450 local terms energy: -288.660624 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: -151.200 (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: 232 Temperature: 1.150000 Total energy: -930.480171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.480171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.880171 (E_RNA) where: Base-Base interactions energy: -534.304 where: short stacking energy: -213.932 Base-Backbone interact. energy: 0.762 local terms energy: -240.338123 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -954.334588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.334588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.534588 (E_RNA) where: Base-Base interactions energy: -547.823 where: short stacking energy: -222.724 Base-Backbone interact. energy: -1.378 local terms energy: -250.333452 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -860.837343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.837343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.437343 (E_RNA) where: Base-Base interactions energy: -495.104 where: short stacking energy: -209.123 Base-Backbone interact. energy: 1.495 local terms energy: -217.828681 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -851.984660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.984660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.584660 (E_RNA) where: Base-Base interactions energy: -482.057 where: short stacking energy: -172.873 Base-Backbone interact. energy: -1.217 local terms energy: -210.310512 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -821.817688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.817688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.617688 (E_RNA) where: Base-Base interactions energy: -472.433 where: short stacking energy: -189.769 Base-Backbone interact. energy: 1.630 local terms energy: -199.814263 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1153.569981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.569981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.769981 (E_RNA) where: Base-Base interactions energy: -708.549 where: short stacking energy: -301.788 Base-Backbone interact. energy: -1.162 local terms energy: -307.058745 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -88.346 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1113.708690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.708690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.308690 (E_RNA) where: Base-Base interactions energy: -673.695 where: short stacking energy: -282.583 Base-Backbone interact. energy: -0.120 local terms energy: -281.493553 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -80.153 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1089.653901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.653901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.653901 (E_RNA) where: Base-Base interactions energy: -668.637 where: short stacking energy: -289.074 Base-Backbone interact. energy: -0.323 local terms energy: -285.693797 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -80.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1051.890776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.890776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.290776 (E_RNA) where: Base-Base interactions energy: -616.372 where: short stacking energy: -269.235 Base-Backbone interact. energy: -0.683 local terms energy: -278.235959 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1020.107220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.107220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.707220 (E_RNA) where: Base-Base interactions energy: -612.625 where: short stacking energy: -255.547 Base-Backbone interact. energy: -0.659 local terms energy: -248.422664 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: -158.400 (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: 233 Temperature: 1.150000 Total energy: -981.290814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.290814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.690814 (E_RNA) where: Base-Base interactions energy: -570.977 where: short stacking energy: -245.854 Base-Backbone interact. energy: -0.433 local terms energy: -253.281507 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -926.522922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.522922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.922922 (E_RNA) where: Base-Base interactions energy: -522.149 where: short stacking energy: -209.602 Base-Backbone interact. energy: -1.092 local terms energy: -246.682300 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -899.593036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.593036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.593036 (E_RNA) where: Base-Base interactions energy: -535.683 where: short stacking energy: -226.914 Base-Backbone interact. energy: -0.151 local terms energy: -210.758711 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -866.364737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.364737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.564737 (E_RNA) where: Base-Base interactions energy: -497.149 where: short stacking energy: -185.831 Base-Backbone interact. energy: -1.026 local terms energy: -213.390169 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -837.521850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.521850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.921850 (E_RNA) where: Base-Base interactions energy: -483.957 where: short stacking energy: -197.197 Base-Backbone interact. energy: -0.965 local terms energy: -205.000255 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1120.983615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.983615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.983615 (E_RNA) where: Base-Base interactions energy: -664.347 where: short stacking energy: -275.227 Base-Backbone interact. energy: -1.369 local terms energy: -302.267925 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -65.988 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -79.020 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1135.143139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.143139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.543139 (E_RNA) where: Base-Base interactions energy: -681.386 where: short stacking energy: -291.576 Base-Backbone interact. energy: -0.494 local terms energy: -314.662206 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -90.829 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1108.110540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.110540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.310540 (E_RNA) where: Base-Base interactions energy: -691.428 where: short stacking energy: -287.104 Base-Backbone interact. energy: -1.742 local terms energy: -278.140939 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -83.625 Dist. restrs. and SS energy: -136.800 (S_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: 234 Temperature: 1.050000 Total energy: -1067.616652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.616652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.216652 (E_RNA) where: Base-Base interactions energy: -636.836 where: short stacking energy: -266.571 Base-Backbone interact. energy: -0.571 local terms energy: -271.809201 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1018.687957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.687957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.087957 (E_RNA) where: Base-Base interactions energy: -598.435 where: short stacking energy: -252.909 Base-Backbone interact. energy: -0.831 local terms energy: -262.822307 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -971.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.634449 (E_RNA) where: Base-Base interactions energy: -577.485 where: short stacking energy: -233.390 Base-Backbone interact. energy: 0.483 local terms energy: -237.632014 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -925.839315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.839315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.439315 (E_RNA) where: Base-Base interactions energy: -531.585 where: short stacking energy: -208.461 Base-Backbone interact. energy: 1.415 local terms energy: -237.269193 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -918.867612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.867612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.467612 (E_RNA) where: Base-Base interactions energy: -527.703 where: short stacking energy: -212.682 Base-Backbone interact. energy: -0.698 local terms energy: -241.067351 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -850.073399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.073399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.273399 (E_RNA) where: Base-Base interactions energy: -474.942 where: short stacking energy: -190.818 Base-Backbone interact. energy: -0.387 local terms energy: -219.944179 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -844.449960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.449960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.849960 (E_RNA) where: Base-Base interactions energy: -496.765 where: short stacking energy: -190.066 Base-Backbone interact. energy: -0.770 local terms energy: -190.314493 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1126.148155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.148155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.748155 (E_RNA) where: Base-Base interactions energy: -668.059 where: short stacking energy: -280.051 Base-Backbone interact. energy: -1.865 local terms energy: -297.823930 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -85.433 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1127.940033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.940033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.340033 (E_RNA) where: Base-Base interactions energy: -682.982 where: short stacking energy: -295.277 Base-Backbone interact. energy: -0.735 local terms energy: -305.622616 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1101.388376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.388376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.388376 (E_RNA) where: Base-Base interactions energy: -670.939 where: short stacking energy: -278.670 Base-Backbone interact. energy: -1.023 local terms energy: -294.426327 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -86.401 Dist. restrs. and SS energy: -135.000 (S_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: 235 Temperature: 1.050000 Total energy: -1081.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.655799 (E_RNA) where: Base-Base interactions energy: -635.015 where: short stacking energy: -274.289 Base-Backbone interact. energy: -1.095 local terms energy: -286.545261 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1034.429535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.429535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.029535 (E_RNA) where: Base-Base interactions energy: -615.895 where: short stacking energy: -265.443 Base-Backbone interact. energy: -0.663 local terms energy: -259.471130 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -82.969 Dist. restrs. and SS energy: -158.400 (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: 235 Temperature: 1.150000 Total energy: -967.420162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.420162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.220162 (E_RNA) where: Base-Base interactions energy: -546.688 where: short stacking energy: -236.183 Base-Backbone interact. energy: -0.907 local terms energy: -268.625087 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -892.171255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.171255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.171255 (E_RNA) where: Base-Base interactions energy: -520.864 where: short stacking energy: -205.565 Base-Backbone interact. energy: -1.506 local terms energy: -216.801206 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -876.992422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.992422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.592422 (E_RNA) where: Base-Base interactions energy: -490.666 where: short stacking energy: -195.889 Base-Backbone interact. energy: -1.251 local terms energy: -226.675430 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -870.353068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.353068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.353068 (E_RNA) where: Base-Base interactions energy: -501.301 where: short stacking energy: -204.109 Base-Backbone interact. energy: -0.005 local terms energy: -216.047307 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -848.404352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.404352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.204352 (E_RNA) where: Base-Base interactions energy: -474.816 where: short stacking energy: -187.744 Base-Backbone interact. energy: 0.380 local terms energy: -222.768658 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1136.671322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.671322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.071322 (E_RNA) where: Base-Base interactions energy: -706.313 where: short stacking energy: -308.616 Base-Backbone interact. energy: -0.840 local terms energy: -290.918214 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -89.115 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1101.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.828213 (E_RNA) where: Base-Base interactions energy: -659.386 where: short stacking energy: -283.462 Base-Backbone interact. energy: -0.759 local terms energy: -288.683275 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1064.474575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.474575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.074575 (E_RNA) where: Base-Base interactions energy: -637.518 where: short stacking energy: -269.975 Base-Backbone interact. energy: -0.686 local terms energy: -267.870865 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1087.838740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.838740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.838740 (E_RNA) where: Base-Base interactions energy: -660.055 where: short stacking energy: -273.456 Base-Backbone interact. energy: -0.452 local terms energy: -292.331797 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -87.104 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1012.543617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.543617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.943617 (E_RNA) where: Base-Base interactions energy: -603.549 where: short stacking energy: -250.947 Base-Backbone interact. energy: -0.653 local terms energy: -251.741887 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -939.294798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.294798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.694798 (E_RNA) where: Base-Base interactions energy: -545.992 where: short stacking energy: -220.618 Base-Backbone interact. energy: -0.676 local terms energy: -236.026802 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -156.600 (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: 236 Temperature: 1.200000 Total energy: -921.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.630642 (E_RNA) where: Base-Base interactions energy: -517.673 where: short stacking energy: -210.920 Base-Backbone interact. energy: 0.271 local terms energy: -245.228771 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: -158.400 (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: 236 Temperature: 1.250000 Total energy: -859.380700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.380700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.380700 (E_RNA) where: Base-Base interactions energy: -492.113 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.605 local terms energy: -213.663475 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -856.918101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.918101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.118101 (E_RNA) where: Base-Base interactions energy: -480.149 where: short stacking energy: -204.171 Base-Backbone interact. energy: -0.643 local terms energy: -221.326531 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -787.227005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.227005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.227005 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -162.038 Base-Backbone interact. energy: 0.383 local terms energy: -200.354069 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1137.496818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.496818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.096818 (E_RNA) where: Base-Base interactions energy: -702.809 where: short stacking energy: -296.987 Base-Backbone interact. energy: 1.078 local terms energy: -295.365530 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -88.370 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1106.371725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.371725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.971725 (E_RNA) where: Base-Base interactions energy: -657.993 where: short stacking energy: -282.570 Base-Backbone interact. energy: -1.107 local terms energy: -288.870956 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1087.985596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.985596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.385596 (E_RNA) where: Base-Base interactions energy: -650.112 where: short stacking energy: -272.060 Base-Backbone interact. energy: -0.490 local terms energy: -280.783768 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1062.069155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.069155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.869155 (E_RNA) where: Base-Base interactions energy: -638.933 where: short stacking energy: -270.674 Base-Backbone interact. energy: -0.358 local terms energy: -289.578047 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -80.959 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1001.179713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.179713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.579713 (E_RNA) where: Base-Base interactions energy: -582.284 where: short stacking energy: -258.313 Base-Backbone interact. energy: -0.933 local terms energy: -261.363415 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -936.394457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.394457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.794457 (E_RNA) where: Base-Base interactions energy: -550.559 where: short stacking energy: -229.264 Base-Backbone interact. energy: 1.105 local terms energy: -230.340604 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: -156.600 (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: 237 Temperature: 1.200000 Total energy: -893.248386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.248386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.448386 (E_RNA) where: Base-Base interactions energy: -504.394 where: short stacking energy: -203.386 Base-Backbone interact. energy: -0.589 local terms energy: -233.465484 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -874.817927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.817927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.817927 (E_RNA) where: Base-Base interactions energy: -493.700 where: short stacking energy: -196.562 Base-Backbone interact. energy: -0.909 local terms energy: -227.209306 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -891.639145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.639145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.839145 (E_RNA) where: Base-Base interactions energy: -507.077 where: short stacking energy: -187.918 Base-Backbone interact. energy: -0.842 local terms energy: -228.920373 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -814.088425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.088425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488425 (E_RNA) where: Base-Base interactions energy: -463.018 where: short stacking energy: -167.202 Base-Backbone interact. energy: -2.445 local terms energy: -192.025717 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1119.771025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.771025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.371025 (E_RNA) where: Base-Base interactions energy: -674.066 where: short stacking energy: -274.724 Base-Backbone interact. energy: -0.999 local terms energy: -286.305913 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1134.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.134766 (E_RNA) where: Base-Base interactions energy: -685.473 where: short stacking energy: -290.088 Base-Backbone interact. energy: -1.452 local terms energy: -307.210121 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -87.141 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1087.354545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.354545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.554545 (E_RNA) where: Base-Base interactions energy: -668.410 where: short stacking energy: -290.748 Base-Backbone interact. energy: -0.705 local terms energy: -281.439191 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1043.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.152326 (E_RNA) where: Base-Base interactions energy: -614.302 where: short stacking energy: -262.773 Base-Backbone interact. energy: 0.860 local terms energy: -271.710522 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1003.187009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.187009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.787009 (E_RNA) where: Base-Base interactions energy: -580.308 where: short stacking energy: -235.222 Base-Backbone interact. energy: -1.458 local terms energy: -263.020872 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -158.400 (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: 238 Temperature: 1.150000 Total energy: -946.942040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.942040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.142040 (E_RNA) where: Base-Base interactions energy: -544.735 where: short stacking energy: -226.381 Base-Backbone interact. energy: -1.003 local terms energy: -246.404198 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -904.104426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.104426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.304426 (E_RNA) where: Base-Base interactions energy: -538.751 where: short stacking energy: -204.081 Base-Backbone interact. energy: -0.729 local terms energy: -209.823569 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -871.129942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.129942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.529942 (E_RNA) where: Base-Base interactions energy: -512.413 where: short stacking energy: -193.932 Base-Backbone interact. energy: -1.188 local terms energy: -200.929076 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -868.373710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.373710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.773710 (E_RNA) where: Base-Base interactions energy: -481.951 where: short stacking energy: -184.211 Base-Backbone interact. energy: -0.913 local terms energy: -228.909731 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -817.683776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.683776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.683776 (E_RNA) where: Base-Base interactions energy: -471.290 where: short stacking energy: -193.634 Base-Backbone interact. energy: 5.158 local terms energy: -198.551604 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1112.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.880685 (E_RNA) where: Base-Base interactions energy: -667.126 where: short stacking energy: -270.088 Base-Backbone interact. energy: -0.975 local terms energy: -287.778748 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -79.667 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1127.991562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.991562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.391562 (E_RNA) where: Base-Base interactions energy: -688.524 where: short stacking energy: -290.839 Base-Backbone interact. energy: -0.017 local terms energy: -300.850588 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -86.112 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1091.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.368715 (E_RNA) where: Base-Base interactions energy: -674.796 where: short stacking energy: -288.812 Base-Backbone interact. energy: -1.568 local terms energy: -280.004693 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1031.004374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.004374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.404374 (E_RNA) where: Base-Base interactions energy: -618.205 where: short stacking energy: -253.537 Base-Backbone interact. energy: 0.952 local terms energy: -257.151303 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: -156.600 (S_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: 239 Temperature: 1.100000 Total energy: -992.536185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.536185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.736185 (E_RNA) where: Base-Base interactions energy: -574.620 where: short stacking energy: -245.026 Base-Backbone interact. energy: -1.446 local terms energy: -261.670845 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -74.304 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -933.179208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.179208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.579208 (E_RNA) where: Base-Base interactions energy: -529.744 where: short stacking energy: -214.943 Base-Backbone interact. energy: -0.605 local terms energy: -246.229717 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: -156.600 (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: 239 Temperature: 1.200000 Total energy: -922.950717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.950717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.750717 (E_RNA) where: Base-Base interactions energy: -531.960 where: short stacking energy: -217.601 Base-Backbone interact. energy: -1.759 local terms energy: -238.032184 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: -151.200 (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: 239 Temperature: 1.250000 Total energy: -875.291001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.291001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.691001 (E_RNA) where: Base-Base interactions energy: -513.799 where: short stacking energy: -200.601 Base-Backbone interact. energy: 0.077 local terms energy: -204.969439 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -850.226298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.226298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.626298 (E_RNA) where: Base-Base interactions energy: -487.787 where: short stacking energy: -197.146 Base-Backbone interact. energy: -1.300 local terms energy: -204.539014 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -839.677312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.677312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.677312 (E_RNA) where: Base-Base interactions energy: -478.552 where: short stacking energy: -187.983 Base-Backbone interact. energy: -1.494 local terms energy: -206.630923 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1168.654457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.654457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.254457 (E_RNA) where: Base-Base interactions energy: -715.562 where: short stacking energy: -291.951 Base-Backbone interact. energy: -1.137 local terms energy: -311.555705 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1095.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.150734 (E_RNA) where: Base-Base interactions energy: -666.665 where: short stacking energy: -267.072 Base-Backbone interact. energy: -1.228 local terms energy: -271.258308 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -73.453 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1101.130852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.130852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.930852 (E_RNA) where: Base-Base interactions energy: -676.381 where: short stacking energy: -291.294 Base-Backbone interact. energy: -2.519 local terms energy: -289.030480 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -91.199 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1012.840143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.840143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.440143 (E_RNA) where: Base-Base interactions energy: -600.477 where: short stacking energy: -242.981 Base-Backbone interact. energy: -1.253 local terms energy: -252.710149 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1005.472177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.472177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.472177 (E_RNA) where: Base-Base interactions energy: -595.273 where: short stacking energy: -240.233 Base-Backbone interact. energy: -0.967 local terms energy: -256.231679 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -958.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.036828 (E_RNA) where: Base-Base interactions energy: -549.697 where: short stacking energy: -232.387 Base-Backbone interact. energy: -0.934 local terms energy: -251.406317 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -878.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.293358 (E_RNA) where: Base-Base interactions energy: -514.110 where: short stacking energy: -201.751 Base-Backbone interact. energy: -1.189 local terms energy: -206.993779 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -868.376667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.376667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.376667 (E_RNA) where: Base-Base interactions energy: -501.603 where: short stacking energy: -197.988 Base-Backbone interact. energy: 3.438 local terms energy: -217.212144 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -844.115346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.115346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.515346 (E_RNA) where: Base-Base interactions energy: -487.374 where: short stacking energy: -186.714 Base-Backbone interact. energy: -0.859 local terms energy: -208.282561 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -825.353698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.753698 (E_RNA) where: Base-Base interactions energy: -459.642 where: short stacking energy: -175.631 Base-Backbone interact. energy: 1.750 local terms energy: -210.862639 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1154.099816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.099816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.499816 (E_RNA) where: Base-Base interactions energy: -714.872 where: short stacking energy: -297.988 Base-Backbone interact. energy: 1.258 local terms energy: -301.886435 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1116.637914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.637914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.637914 (E_RNA) where: Base-Base interactions energy: -697.498 where: short stacking energy: -293.015 Base-Backbone interact. energy: -0.605 local terms energy: -283.535071 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -89.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1079.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.684363 (E_RNA) where: Base-Base interactions energy: -644.395 where: short stacking energy: -269.133 Base-Backbone interact. energy: 1.044 local terms energy: -281.332896 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: -154.800 (S_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: 241 Temperature: 1.050000 Total energy: -1022.700060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.700060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.100060 (E_RNA) where: Base-Base interactions energy: -607.487 where: short stacking energy: -260.345 Base-Backbone interact. energy: -1.055 local terms energy: -257.558150 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: -156.600 (S_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: 241 Temperature: 1.100000 Total energy: -1028.739656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.739656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.139656 (E_RNA) where: Base-Base interactions energy: -611.565 where: short stacking energy: -251.006 Base-Backbone interact. energy: -0.504 local terms energy: -260.070808 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -966.190893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.190893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.590893 (E_RNA) where: Base-Base interactions energy: -546.563 where: short stacking energy: -233.223 Base-Backbone interact. energy: 0.387 local terms energy: -263.415227 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -904.550480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.550480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.750480 (E_RNA) where: Base-Base interactions energy: -522.976 where: short stacking energy: -203.325 Base-Backbone interact. energy: -0.440 local terms energy: -226.334923 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -887.805428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.805428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.205428 (E_RNA) where: Base-Base interactions energy: -493.190 where: short stacking energy: -193.553 Base-Backbone interact. energy: -1.587 local terms energy: -236.428923 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -836.698861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.698861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.098861 (E_RNA) where: Base-Base interactions energy: -493.428 where: short stacking energy: -187.942 Base-Backbone interact. energy: -1.325 local terms energy: -185.346421 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -800.937512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.937512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.737512 (E_RNA) where: Base-Base interactions energy: -456.819 where: short stacking energy: -177.063 Base-Backbone interact. energy: -1.193 local terms energy: -191.726152 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1131.147846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.147846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.547846 (E_RNA) where: Base-Base interactions energy: -693.718 where: short stacking energy: -300.325 Base-Backbone interact. energy: -1.051 local terms energy: -297.778680 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1121.165063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.965063 (E_RNA) where: Base-Base interactions energy: -689.114 where: short stacking energy: -302.356 Base-Backbone interact. energy: -0.450 local terms energy: -298.400912 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: -133.200 (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: 242 Temperature: 1.000000 Total energy: -1092.516498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.516498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.116498 (E_RNA) where: Base-Base interactions energy: -646.202 where: short stacking energy: -267.043 Base-Backbone interact. energy: -0.885 local terms energy: -287.030208 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1032.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.392926 (E_RNA) where: Base-Base interactions energy: -618.894 where: short stacking energy: -250.055 Base-Backbone interact. energy: -1.175 local terms energy: -257.324625 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1020.594330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.594330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.794330 (E_RNA) where: Base-Base interactions energy: -598.258 where: short stacking energy: -264.643 Base-Backbone interact. energy: -0.150 local terms energy: -267.386407 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -948.767784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.767784 (E_RNA) where: Base-Base interactions energy: -554.628 where: short stacking energy: -223.904 Base-Backbone interact. energy: -0.712 local terms energy: -240.427821 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -931.180344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.180344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.580344 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -230.989 Base-Backbone interact. energy: -0.438 local terms energy: -234.038878 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -871.032719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.032719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.432719 (E_RNA) where: Base-Base interactions energy: -514.343 where: short stacking energy: -205.021 Base-Backbone interact. energy: 1.792 local terms energy: -201.881325 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -860.818842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.818842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.618842 (E_RNA) where: Base-Base interactions energy: -495.834 where: short stacking energy: -200.881 Base-Backbone interact. energy: -0.686 local terms energy: -213.098731 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -840.767811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.767811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.167811 (E_RNA) where: Base-Base interactions energy: -472.664 where: short stacking energy: -179.417 Base-Backbone interact. energy: 1.765 local terms energy: -213.268234 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1140.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.605841 (E_RNA) where: Base-Base interactions energy: -696.670 where: short stacking energy: -294.030 Base-Backbone interact. energy: -0.787 local terms energy: -306.149192 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1111.587004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.587004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.187004 (E_RNA) where: Base-Base interactions energy: -659.759 where: short stacking energy: -279.733 Base-Backbone interact. energy: -2.890 local terms energy: -290.537959 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1124.925429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.925429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.925429 (E_RNA) where: Base-Base interactions energy: -687.715 where: short stacking energy: -293.458 Base-Backbone interact. energy: 1.268 local terms energy: -303.478073 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -64.168 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -88.422 Dist. restrs. and SS energy: -135.000 (S_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: 243 Temperature: 1.050000 Total energy: -1027.154590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.154590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.554590 (E_RNA) where: Base-Base interactions energy: -603.407 where: short stacking energy: -252.361 Base-Backbone interact. energy: -0.922 local terms energy: -266.225426 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1027.406738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.406738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.606738 (E_RNA) where: Base-Base interactions energy: -632.397 where: short stacking energy: -255.051 Base-Backbone interact. energy: -0.476 local terms energy: -239.734345 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: -154.800 (S_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: 243 Temperature: 1.150000 Total energy: -919.439783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.439783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.039783 (E_RNA) where: Base-Base interactions energy: -525.926 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.594 local terms energy: -234.519983 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -898.595871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.595871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.195871 (E_RNA) where: Base-Base interactions energy: -527.660 where: short stacking energy: -214.500 Base-Backbone interact. energy: -0.712 local terms energy: -211.823392 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: -158.400 (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: 243 Temperature: 1.250000 Total energy: -887.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.291539 (E_RNA) where: Base-Base interactions energy: -516.793 where: short stacking energy: -205.434 Base-Backbone interact. energy: 0.081 local terms energy: -214.579785 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -858.256111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.256111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.056111 (E_RNA) where: Base-Base interactions energy: -482.750 where: short stacking energy: -198.948 Base-Backbone interact. energy: -0.172 local terms energy: -224.133904 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -831.102607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.102607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.302607 (E_RNA) where: Base-Base interactions energy: -468.697 where: short stacking energy: -173.660 Base-Backbone interact. energy: 1.282 local terms energy: -208.887142 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1143.189142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.189142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.589142 (E_RNA) where: Base-Base interactions energy: -691.120 where: short stacking energy: -299.648 Base-Backbone interact. energy: -2.154 local terms energy: -311.314672 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -92.175 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1114.664407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.664407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.064407 (E_RNA) where: Base-Base interactions energy: -666.622 where: short stacking energy: -275.780 Base-Backbone interact. energy: 2.534 local terms energy: -293.976306 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1101.473761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.473761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.473761 (E_RNA) where: Base-Base interactions energy: -662.274 where: short stacking energy: -282.369 Base-Backbone interact. energy: 0.999 local terms energy: -305.199029 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.050000 Total energy: -1029.113397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.513397 (E_RNA) where: Base-Base interactions energy: -603.315 where: short stacking energy: -261.173 Base-Backbone interact. energy: -0.202 local terms energy: -268.996818 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1016.108599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.108599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.308599 (E_RNA) where: Base-Base interactions energy: -593.395 where: short stacking energy: -252.833 Base-Backbone interact. energy: -0.649 local terms energy: -267.264404 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -68.529 Dist. restrs. and SS energy: -154.800 (S_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: 244 Temperature: 1.150000 Total energy: -939.234299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.634299 (E_RNA) where: Base-Base interactions energy: -550.629 where: short stacking energy: -211.102 Base-Backbone interact. energy: 1.409 local terms energy: -233.414770 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -942.731529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.731529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.931529 (E_RNA) where: Base-Base interactions energy: -542.832 where: short stacking energy: -236.450 Base-Backbone interact. energy: -1.064 local terms energy: -244.035525 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -867.456617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.856617 (E_RNA) where: Base-Base interactions energy: -478.665 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.269 local terms energy: -231.923022 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -839.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.040084 (E_RNA) where: Base-Base interactions energy: -481.606 where: short stacking energy: -202.917 Base-Backbone interact. energy: -1.261 local terms energy: -203.172375 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -869.237966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.237966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.637966 (E_RNA) where: Base-Base interactions energy: -492.638 where: short stacking energy: -186.165 Base-Backbone interact. energy: -0.651 local terms energy: -219.348798 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1160.311614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.311614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.711614 (E_RNA) where: Base-Base interactions energy: -711.547 where: short stacking energy: -308.790 Base-Backbone interact. energy: -0.750 local terms energy: -309.413957 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -93.188 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1127.174470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.174470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.774470 (E_RNA) where: Base-Base interactions energy: -681.906 where: short stacking energy: -299.595 Base-Backbone interact. energy: -0.658 local terms energy: -286.209905 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1109.756778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.756778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.956778 (E_RNA) where: Base-Base interactions energy: -676.974 where: short stacking energy: -292.575 Base-Backbone interact. energy: -1.626 local terms energy: -294.355858 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1050.681840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.681840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.281840 (E_RNA) where: Base-Base interactions energy: -614.652 where: short stacking energy: -256.386 Base-Backbone interact. energy: -0.304 local terms energy: -277.326789 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1008.698538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.698538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.698538 (E_RNA) where: Base-Base interactions energy: -580.944 where: short stacking energy: -248.799 Base-Backbone interact. energy: -0.467 local terms energy: -274.287263 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -942.002803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.002803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.602803 (E_RNA) where: Base-Base interactions energy: -534.265 where: short stacking energy: -228.356 Base-Backbone interact. energy: -0.185 local terms energy: -249.152687 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -922.801749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.801749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.801749 (E_RNA) where: Base-Base interactions energy: -533.061 where: short stacking energy: -207.427 Base-Backbone interact. energy: 0.366 local terms energy: -237.106179 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: -153.000 (S_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: 245 Temperature: 1.250000 Total energy: -902.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.039179 (E_RNA) where: Base-Base interactions energy: -521.182 where: short stacking energy: -211.957 Base-Backbone interact. energy: 0.342 local terms energy: -223.198969 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: -158.400 (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: 245 Temperature: 1.300000 Total energy: -870.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.321917 (E_RNA) where: Base-Base interactions energy: -501.945 where: short stacking energy: -201.243 Base-Backbone interact. energy: -1.514 local terms energy: -211.862420 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -816.463188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.463188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.263188 (E_RNA) where: Base-Base interactions energy: -465.341 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.981 local terms energy: -198.941150 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: -151.200 (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: 246 Temperature: 0.900000 Total energy: -1148.941893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.941893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.541893 (E_RNA) where: Base-Base interactions energy: -688.534 where: short stacking energy: -298.799 Base-Backbone interact. energy: -0.158 local terms energy: -301.849915 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1127.801093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.801093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.601093 (E_RNA) where: Base-Base interactions energy: -685.987 where: short stacking energy: -293.507 Base-Backbone interact. energy: -1.873 local terms energy: -297.741256 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -88.950 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1065.490757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.490757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.090757 (E_RNA) where: Base-Base interactions energy: -641.754 where: short stacking energy: -267.193 Base-Backbone interact. energy: -0.864 local terms energy: -264.472420 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1104.851136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.851136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.851136 (E_RNA) where: Base-Base interactions energy: -671.581 where: short stacking energy: -282.278 Base-Backbone interact. energy: -0.499 local terms energy: -297.771204 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -86.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1021.682499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.682499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.082499 (E_RNA) where: Base-Base interactions energy: -598.529 where: short stacking energy: -249.247 Base-Backbone interact. energy: -1.339 local terms energy: -265.214195 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -72.225 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -998.036047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.036047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.036047 (E_RNA) where: Base-Base interactions energy: -588.631 where: short stacking energy: -253.431 Base-Backbone interact. energy: 0.884 local terms energy: -257.289781 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -885.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.122546 (E_RNA) where: Base-Base interactions energy: -509.873 where: short stacking energy: -195.351 Base-Backbone interact. energy: 0.120 local terms energy: -217.369523 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -895.780073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.780073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.780073 (E_RNA) where: Base-Base interactions energy: -515.871 where: short stacking energy: -198.673 Base-Backbone interact. energy: 1.206 local terms energy: -228.115119 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -868.874712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.874712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.874712 (E_RNA) where: Base-Base interactions energy: -506.050 where: short stacking energy: -206.836 Base-Backbone interact. energy: -1.119 local terms energy: -208.706093 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -808.641163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.641163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.241163 (E_RNA) where: Base-Base interactions energy: -459.285 where: short stacking energy: -177.677 Base-Backbone interact. energy: -1.185 local terms energy: -189.770942 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1146.375884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.375884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.775884 (E_RNA) where: Base-Base interactions energy: -690.828 where: short stacking energy: -305.683 Base-Backbone interact. energy: -1.888 local terms energy: -297.060418 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -88.560 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1106.323948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.323948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.323948 (E_RNA) where: Base-Base interactions energy: -652.801 where: short stacking energy: -278.300 Base-Backbone interact. energy: -0.825 local terms energy: -299.697714 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1095.252279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.252279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.852279 (E_RNA) where: Base-Base interactions energy: -675.409 where: short stacking energy: -285.561 Base-Backbone interact. energy: -0.874 local terms energy: -278.568962 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -86.306 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1014.374342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.374342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.974342 (E_RNA) where: Base-Base interactions energy: -574.495 where: short stacking energy: -238.921 Base-Backbone interact. energy: -0.660 local terms energy: -280.818769 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1033.702237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.702237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.102237 (E_RNA) where: Base-Base interactions energy: -634.284 where: short stacking energy: -267.247 Base-Backbone interact. energy: 3.964 local terms energy: -273.781814 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -952.457559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.457559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.657559 (E_RNA) where: Base-Base interactions energy: -541.152 where: short stacking energy: -229.020 Base-Backbone interact. energy: -0.725 local terms energy: -255.780759 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -952.578206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.578206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.378206 (E_RNA) where: Base-Base interactions energy: -570.385 where: short stacking energy: -242.910 Base-Backbone interact. energy: -2.490 local terms energy: -228.503543 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: -151.200 (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: 247 Temperature: 1.250000 Total energy: -873.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.112550 (E_RNA) where: Base-Base interactions energy: -520.628 where: short stacking energy: -203.673 Base-Backbone interact. energy: -1.119 local terms energy: -198.365166 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -848.599928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.599928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.799928 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -202.073 Base-Backbone interact. energy: -1.626 local terms energy: -201.852319 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -791.600600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.600600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.200600 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.719 local terms energy: -185.604487 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1146.344610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.344610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.944610 (E_RNA) where: Base-Base interactions energy: -675.557 where: short stacking energy: -298.139 Base-Backbone interact. energy: -0.721 local terms energy: -311.666952 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -85.230 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1085.854226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.854226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.254226 (E_RNA) where: Base-Base interactions energy: -627.742 where: short stacking energy: -261.246 Base-Backbone interact. energy: 0.075 local terms energy: -301.587196 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1114.377673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.377673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.777673 (E_RNA) where: Base-Base interactions energy: -676.760 where: short stacking energy: -285.667 Base-Backbone interact. energy: -0.064 local terms energy: -298.953536 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -88.627 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -998.051572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.051572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.851572 (E_RNA) where: Base-Base interactions energy: -567.537 where: short stacking energy: -249.828 Base-Backbone interact. energy: -1.916 local terms energy: -277.398309 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -69.181 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1033.218374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.218374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.818374 (E_RNA) where: Base-Base interactions energy: -624.940 where: short stacking energy: -259.669 Base-Backbone interact. energy: -0.332 local terms energy: -276.545770 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -43.465 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: -131.400 (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: 248 Temperature: 1.150000 Total energy: -981.658795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.658795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.258795 (E_RNA) where: Base-Base interactions energy: -578.534 where: short stacking energy: -233.260 Base-Backbone interact. energy: 3.228 local terms energy: -247.952378 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -918.025771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.025771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.425771 (E_RNA) where: Base-Base interactions energy: -539.496 where: short stacking energy: -211.091 Base-Backbone interact. energy: -1.062 local terms energy: -220.867287 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -62.584 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -878.221878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.221878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.821878 (E_RNA) where: Base-Base interactions energy: -496.679 where: short stacking energy: -194.478 Base-Backbone interact. energy: -1.305 local terms energy: -221.837857 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -831.974841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.974841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.174841 (E_RNA) where: Base-Base interactions energy: -463.090 where: short stacking energy: -184.105 Base-Backbone interact. energy: 0.783 local terms energy: -214.867954 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -820.679838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.679838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.879838 (E_RNA) where: Base-Base interactions energy: -470.711 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.633 local terms energy: -194.535765 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1142.538752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.538752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.138752 (E_RNA) where: Base-Base interactions energy: -676.222 where: short stacking energy: -283.973 Base-Backbone interact. energy: -0.138 local terms energy: -307.778864 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -81.277 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1129.623471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.623471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.223471 (E_RNA) where: Base-Base interactions energy: -692.533 where: short stacking energy: -306.866 Base-Backbone interact. energy: 0.240 local terms energy: -296.930381 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -96.250 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1060.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.102350 (E_RNA) where: Base-Base interactions energy: -619.583 where: short stacking energy: -247.166 Base-Backbone interact. energy: 2.133 local terms energy: -284.652295 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1024.159346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.159346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.559346 (E_RNA) where: Base-Base interactions energy: -622.643 where: short stacking energy: -263.840 Base-Backbone interact. energy: -2.270 local terms energy: -260.646920 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: -138.600 (S_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: 249 Temperature: 1.100000 Total energy: -982.055121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.055121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.255121 (E_RNA) where: Base-Base interactions energy: -573.858 where: short stacking energy: -233.890 Base-Backbone interact. energy: -2.156 local terms energy: -251.240469 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -986.088798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.088798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.288798 (E_RNA) where: Base-Base interactions energy: -572.182 where: short stacking energy: -243.497 Base-Backbone interact. energy: -0.407 local terms energy: -258.699254 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -911.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.264161 (E_RNA) where: Base-Base interactions energy: -529.446 where: short stacking energy: -213.476 Base-Backbone interact. energy: -2.640 local terms energy: -223.178342 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -885.288148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.288148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.688148 (E_RNA) where: Base-Base interactions energy: -502.211 where: short stacking energy: -208.629 Base-Backbone interact. energy: -1.606 local terms energy: -224.870961 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -823.925243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.925243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.325243 (E_RNA) where: Base-Base interactions energy: -465.949 where: short stacking energy: -188.181 Base-Backbone interact. energy: 0.414 local terms energy: -201.790332 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -815.117102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.117102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.917102 (E_RNA) where: Base-Base interactions energy: -454.748 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.572 local terms energy: -208.597597 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1129.354099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.354099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.554099 (E_RNA) where: Base-Base interactions energy: -676.739 where: short stacking energy: -297.326 Base-Backbone interact. energy: -0.398 local terms energy: -315.416774 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1112.745022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.745022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.345022 (E_RNA) where: Base-Base interactions energy: -656.685 where: short stacking energy: -274.069 Base-Backbone interact. energy: 0.502 local terms energy: -298.162476 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -76.688 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1047.417492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.417492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.017492 (E_RNA) where: Base-Base interactions energy: -625.073 where: short stacking energy: -267.219 Base-Backbone interact. energy: -0.279 local terms energy: -263.665632 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1029.192762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.192762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.392762 (E_RNA) where: Base-Base interactions energy: -624.387 where: short stacking energy: -259.469 Base-Backbone interact. energy: -0.991 local terms energy: -267.014382 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1019.831975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.831975 (E_RNA) where: Base-Base interactions energy: -597.272 where: short stacking energy: -265.707 Base-Backbone interact. energy: -0.332 local terms energy: -269.227406 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -80.671 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -967.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.317314 (E_RNA) where: Base-Base interactions energy: -572.794 where: short stacking energy: -244.554 Base-Backbone interact. energy: 0.823 local terms energy: -244.346015 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -907.520075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.520075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.920075 (E_RNA) where: Base-Base interactions energy: -525.391 where: short stacking energy: -208.170 Base-Backbone interact. energy: -1.787 local terms energy: -223.741344 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -886.348294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.348294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.348294 (E_RNA) where: Base-Base interactions energy: -516.434 where: short stacking energy: -211.685 Base-Backbone interact. energy: -0.587 local terms energy: -216.327602 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -845.998545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.998545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.398545 (E_RNA) where: Base-Base interactions energy: -472.358 where: short stacking energy: -198.025 Base-Backbone interact. energy: 1.448 local terms energy: -218.488708 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -824.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.324032 (E_RNA) where: Base-Base interactions energy: -458.199 where: short stacking energy: -173.953 Base-Backbone interact. energy: -2.340 local terms energy: -208.784613 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1161.117622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.117622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.517622 (E_RNA) where: Base-Base interactions energy: -728.803 where: short stacking energy: -297.733 Base-Backbone interact. energy: -0.917 local terms energy: -292.796862 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1115.411666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.411666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.811666 (E_RNA) where: Base-Base interactions energy: -664.696 where: short stacking energy: -286.744 Base-Backbone interact. energy: -0.749 local terms energy: -293.366612 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1053.986177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.986177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.586177 (E_RNA) where: Base-Base interactions energy: -614.208 where: short stacking energy: -263.553 Base-Backbone interact. energy: -0.396 local terms energy: -280.982377 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1055.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.668631 (E_RNA) where: Base-Base interactions energy: -655.804 where: short stacking energy: -273.840 Base-Backbone interact. energy: -1.427 local terms energy: -263.436787 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1010.606757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.806757 (E_RNA) where: Base-Base interactions energy: -593.741 where: short stacking energy: -246.856 Base-Backbone interact. energy: -0.900 local terms energy: -261.166336 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -73.605 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -930.524589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.524589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.924589 (E_RNA) where: Base-Base interactions energy: -525.518 where: short stacking energy: -200.535 Base-Backbone interact. energy: -0.694 local terms energy: -247.712539 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -916.253755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.253755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.653755 (E_RNA) where: Base-Base interactions energy: -539.165 where: short stacking energy: -221.390 Base-Backbone interact. energy: -1.273 local terms energy: -219.215764 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -887.564650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.564650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.964650 (E_RNA) where: Base-Base interactions energy: -504.585 where: short stacking energy: -211.847 Base-Backbone interact. energy: -2.082 local terms energy: -224.297398 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -838.236907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.236907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.436907 (E_RNA) where: Base-Base interactions energy: -456.215 where: short stacking energy: -188.640 Base-Backbone interact. energy: -0.335 local terms energy: -226.887156 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -842.043428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.043428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.243428 (E_RNA) where: Base-Base interactions energy: -467.661 where: short stacking energy: -188.806 Base-Backbone interact. energy: -0.873 local terms energy: -218.709351 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1137.173246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.173246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.573246 (E_RNA) where: Base-Base interactions energy: -672.882 where: short stacking energy: -283.952 Base-Backbone interact. energy: -0.437 local terms energy: -307.253826 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1139.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.616902 (E_RNA) where: Base-Base interactions energy: -693.192 where: short stacking energy: -291.531 Base-Backbone interact. energy: -0.427 local terms energy: -304.998129 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1089.314768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.314768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.314768 (E_RNA) where: Base-Base interactions energy: -677.460 where: short stacking energy: -280.724 Base-Backbone interact. energy: -0.260 local terms energy: -276.594991 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: -135.000 (S_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: 252 Temperature: 1.050000 Total energy: -1056.368237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.368237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.968237 (E_RNA) where: Base-Base interactions energy: -615.599 where: short stacking energy: -262.777 Base-Backbone interact. energy: -0.105 local terms energy: -282.264300 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1023.666582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.666582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.066582 (E_RNA) where: Base-Base interactions energy: -585.561 where: short stacking energy: -248.562 Base-Backbone interact. energy: -0.270 local terms energy: -281.235585 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -962.866257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.266257 (E_RNA) where: Base-Base interactions energy: -554.025 where: short stacking energy: -222.671 Base-Backbone interact. energy: -3.401 local terms energy: -248.840129 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -907.049622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.049622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.649622 (E_RNA) where: Base-Base interactions energy: -514.798 where: short stacking energy: -200.267 Base-Backbone interact. energy: -4.332 local terms energy: -229.520092 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -891.007151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.007151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.207151 (E_RNA) where: Base-Base interactions energy: -504.869 where: short stacking energy: -203.717 Base-Backbone interact. energy: -0.914 local terms energy: -230.424003 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -863.289488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.289488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.689488 (E_RNA) where: Base-Base interactions energy: -496.964 where: short stacking energy: -196.601 Base-Backbone interact. energy: -1.042 local terms energy: -208.683516 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -848.884496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.884496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.484496 (E_RNA) where: Base-Base interactions energy: -490.708 where: short stacking energy: -189.820 Base-Backbone interact. energy: 8.130 local terms energy: -207.907137 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1090.028587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.028587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.428587 (E_RNA) where: Base-Base interactions energy: -643.414 where: short stacking energy: -273.213 Base-Backbone interact. energy: -0.495 local terms energy: -289.519173 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1129.034611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.034611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.434611 (E_RNA) where: Base-Base interactions energy: -686.968 where: short stacking energy: -288.303 Base-Backbone interact. energy: 1.116 local terms energy: -304.582818 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -89.442 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1087.514054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.514054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.714054 (E_RNA) where: Base-Base interactions energy: -666.909 where: short stacking energy: -281.395 Base-Backbone interact. energy: -1.420 local terms energy: -282.385329 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: -136.800 (S_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: 253 Temperature: 1.050000 Total energy: -1053.582482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.582482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.982482 (E_RNA) where: Base-Base interactions energy: -644.496 where: short stacking energy: -271.497 Base-Backbone interact. energy: 0.764 local terms energy: -253.250280 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -156.600 (S_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: 253 Temperature: 1.100000 Total energy: -1012.630512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.630512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.630512 (E_RNA) where: Base-Base interactions energy: -588.281 where: short stacking energy: -254.453 Base-Backbone interact. energy: -0.740 local terms energy: -270.609487 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -940.934735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.934735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.134735 (E_RNA) where: Base-Base interactions energy: -545.715 where: short stacking energy: -221.333 Base-Backbone interact. energy: -0.681 local terms energy: -239.739219 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -894.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.226627 (E_RNA) where: Base-Base interactions energy: -513.656 where: short stacking energy: -203.195 Base-Backbone interact. energy: -1.346 local terms energy: -221.224746 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -929.659817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.659817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.859817 (E_RNA) where: Base-Base interactions energy: -531.458 where: short stacking energy: -225.147 Base-Backbone interact. energy: -0.902 local terms energy: -242.499460 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -846.862120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.862120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.862120 (E_RNA) where: Base-Base interactions energy: -477.229 where: short stacking energy: -195.566 Base-Backbone interact. energy: 0.912 local terms energy: -217.544735 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -825.141383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.141383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.341383 (E_RNA) where: Base-Base interactions energy: -482.945 where: short stacking energy: -188.439 Base-Backbone interact. energy: 0.378 local terms energy: -187.774940 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1139.657814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.657814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.257814 (E_RNA) where: Base-Base interactions energy: -700.650 where: short stacking energy: -301.705 Base-Backbone interact. energy: -0.202 local terms energy: -298.405266 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1085.297309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.297309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.897309 (E_RNA) where: Base-Base interactions energy: -634.656 where: short stacking energy: -259.975 Base-Backbone interact. energy: -0.583 local terms energy: -291.658417 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1040.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.246841 (E_RNA) where: Base-Base interactions energy: -618.154 where: short stacking energy: -261.388 Base-Backbone interact. energy: 0.127 local terms energy: -264.220395 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1074.599765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.599765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.599765 (E_RNA) where: Base-Base interactions energy: -653.068 where: short stacking energy: -276.808 Base-Backbone interact. energy: -0.352 local terms energy: -286.180238 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -86.603 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1013.003319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.003319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.603319 (E_RNA) where: Base-Base interactions energy: -589.125 where: short stacking energy: -262.211 Base-Backbone interact. energy: -0.136 local terms energy: -265.342464 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -158.400 (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: 254 Temperature: 1.150000 Total energy: -936.397816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.397816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.997816 (E_RNA) where: Base-Base interactions energy: -526.730 where: short stacking energy: -217.300 Base-Backbone interact. energy: -1.935 local terms energy: -249.333219 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -931.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.895110 (E_RNA) where: Base-Base interactions energy: -547.166 where: short stacking energy: -221.375 Base-Backbone interact. energy: -0.810 local terms energy: -224.919267 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -56.151 Dist. restrs. and SS energy: -158.400 (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: 254 Temperature: 1.250000 Total energy: -888.092622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.092622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.492622 (E_RNA) where: Base-Base interactions energy: -498.319 where: short stacking energy: -191.455 Base-Backbone interact. energy: -0.940 local terms energy: -232.233864 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -853.666848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.666848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.866848 (E_RNA) where: Base-Base interactions energy: -502.503 where: short stacking energy: -212.852 Base-Backbone interact. energy: 1.775 local terms energy: -198.139082 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -822.928902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.928902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.728902 (E_RNA) where: Base-Base interactions energy: -472.960 where: short stacking energy: -178.902 Base-Backbone interact. energy: -1.936 local terms energy: -196.832891 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1141.352812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.352812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.952812 (E_RNA) where: Base-Base interactions energy: -696.299 where: short stacking energy: -298.198 Base-Backbone interact. energy: 0.911 local terms energy: -305.564821 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1092.919467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.919467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.519467 (E_RNA) where: Base-Base interactions energy: -655.354 where: short stacking energy: -272.622 Base-Backbone interact. energy: -0.976 local terms energy: -278.189663 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -70.969 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1071.873793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.873793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.473793 (E_RNA) where: Base-Base interactions energy: -617.036 where: short stacking energy: -271.242 Base-Backbone interact. energy: -0.918 local terms energy: -295.520433 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1061.704009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.704009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.504009 (E_RNA) where: Base-Base interactions energy: -642.895 where: short stacking energy: -267.667 Base-Backbone interact. energy: -2.462 local terms energy: -283.147474 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -80.112 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1010.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.985737 (E_RNA) where: Base-Base interactions energy: -585.906 where: short stacking energy: -234.745 Base-Backbone interact. energy: 0.269 local terms energy: -270.348997 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -53.898 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: -154.800 (S_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: 255 Temperature: 1.150000 Total energy: -949.973561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.973561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.573561 (E_RNA) where: Base-Base interactions energy: -542.392 where: short stacking energy: -221.354 Base-Backbone interact. energy: 0.807 local terms energy: -249.988489 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -61.691 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -895.511639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.511639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.911639 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -194.677 Base-Backbone interact. energy: -2.003 local terms energy: -221.975869 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -889.406875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.406875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.006875 (E_RNA) where: Base-Base interactions energy: -518.763 where: short stacking energy: -205.554 Base-Backbone interact. energy: -2.176 local terms energy: -210.068566 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -883.907151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.907151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.107151 (E_RNA) where: Base-Base interactions energy: -498.507 where: short stacking energy: -200.437 Base-Backbone interact. energy: -0.867 local terms energy: -229.733277 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -808.137246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.137246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.537246 (E_RNA) where: Base-Base interactions energy: -458.668 where: short stacking energy: -177.528 Base-Backbone interact. energy: -2.110 local terms energy: -190.759658 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1126.715848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.715848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.115848 (E_RNA) where: Base-Base interactions energy: -676.643 where: short stacking energy: -278.311 Base-Backbone interact. energy: -1.517 local terms energy: -291.956019 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -60.680 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1113.462132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.462132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.062132 (E_RNA) where: Base-Base interactions energy: -674.556 where: short stacking energy: -275.503 Base-Backbone interact. energy: -0.826 local terms energy: -297.680649 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1105.128606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.128606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.528606 (E_RNA) where: Base-Base interactions energy: -670.751 where: short stacking energy: -275.431 Base-Backbone interact. energy: -0.323 local terms energy: -286.454498 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1040.805000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.805000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.605000 (E_RNA) where: Base-Base interactions energy: -629.842 where: short stacking energy: -249.282 Base-Backbone interact. energy: -1.287 local terms energy: -276.475803 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -999.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.426340 (E_RNA) where: Base-Base interactions energy: -567.980 where: short stacking energy: -239.107 Base-Backbone interact. energy: -1.925 local terms energy: -272.521498 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -939.283065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.283065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.483065 (E_RNA) where: Base-Base interactions energy: -554.165 where: short stacking energy: -222.675 Base-Backbone interact. energy: -1.135 local terms energy: -229.182937 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -930.139067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.139067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.339067 (E_RNA) where: Base-Base interactions energy: -544.824 where: short stacking energy: -217.843 Base-Backbone interact. energy: -0.989 local terms energy: -229.525816 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -867.330181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.330181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.130181 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -203.602 Base-Backbone interact. energy: -1.393 local terms energy: -218.960388 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -880.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.312651 (E_RNA) where: Base-Base interactions energy: -485.649 where: short stacking energy: -203.001 Base-Backbone interact. energy: 0.430 local terms energy: -240.093730 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -822.363230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.363230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.563230 (E_RNA) where: Base-Base interactions energy: -465.722 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.574 local terms energy: -201.266498 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -154.800 (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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1137.237451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.237451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.837451 (E_RNA) where: Base-Base interactions energy: -698.042 where: short stacking energy: -287.852 Base-Backbone interact. energy: -0.924 local terms energy: -279.871613 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1115.774915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.774915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.174915 (E_RNA) where: Base-Base interactions energy: -674.655 where: short stacking energy: -264.559 Base-Backbone interact. energy: -0.185 local terms energy: -284.335240 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1106.642374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.642374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.842374 (E_RNA) where: Base-Base interactions energy: -683.522 where: short stacking energy: -278.766 Base-Backbone interact. energy: -1.653 local terms energy: -284.667639 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: -136.800 (S_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: 257 Temperature: 1.050000 Total energy: -1043.676034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.676034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.476034 (E_RNA) where: Base-Base interactions energy: -631.857 where: short stacking energy: -283.444 Base-Backbone interact. energy: -0.626 local terms energy: -277.992564 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1010.616701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.616701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.016701 (E_RNA) where: Base-Base interactions energy: -597.340 where: short stacking energy: -242.515 Base-Backbone interact. energy: -0.177 local terms energy: -256.499978 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -985.546230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.546230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.146230 (E_RNA) where: Base-Base interactions energy: -567.083 where: short stacking energy: -235.030 Base-Backbone interact. energy: -1.076 local terms energy: -258.987394 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -924.754854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.954854 (E_RNA) where: Base-Base interactions energy: -531.714 where: short stacking energy: -230.152 Base-Backbone interact. energy: -0.276 local terms energy: -237.965371 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -881.839370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.839370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.039370 (E_RNA) where: Base-Base interactions energy: -510.496 where: short stacking energy: -213.452 Base-Backbone interact. energy: -2.062 local terms energy: -223.482034 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -870.964697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.964697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.364697 (E_RNA) where: Base-Base interactions energy: -514.489 where: short stacking energy: -213.885 Base-Backbone interact. energy: -0.668 local terms energy: -199.207599 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -870.968751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.968751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.968751 (E_RNA) where: Base-Base interactions energy: -499.120 where: short stacking energy: -209.816 Base-Backbone interact. energy: 3.426 local terms energy: -222.274562 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1131.361644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.361644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.761644 (E_RNA) where: Base-Base interactions energy: -681.255 where: short stacking energy: -297.040 Base-Backbone interact. energy: -0.228 local terms energy: -293.279195 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1083.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.694227 (E_RNA) where: Base-Base interactions energy: -662.012 where: short stacking energy: -281.060 Base-Backbone interact. energy: 3.065 local terms energy: -265.747085 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1096.525341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.525341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.125341 (E_RNA) where: Base-Base interactions energy: -679.583 where: short stacking energy: -279.541 Base-Backbone interact. energy: -0.037 local terms energy: -276.505528 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1064.964469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.964469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.164469 (E_RNA) where: Base-Base interactions energy: -643.376 where: short stacking energy: -265.083 Base-Backbone interact. energy: -0.378 local terms energy: -284.410539 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1006.760058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.760058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.160058 (E_RNA) where: Base-Base interactions energy: -585.400 where: short stacking energy: -247.736 Base-Backbone interact. energy: -1.070 local terms energy: -263.689930 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1000.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.223798 (E_RNA) where: Base-Base interactions energy: -598.907 where: short stacking energy: -241.922 Base-Backbone interact. energy: -0.759 local terms energy: -245.557242 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -952.585408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.585408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.785408 (E_RNA) where: Base-Base interactions energy: -542.674 where: short stacking energy: -231.670 Base-Backbone interact. energy: -0.863 local terms energy: -254.248664 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -858.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.758701 (E_RNA) where: Base-Base interactions energy: -491.458 where: short stacking energy: -196.827 Base-Backbone interact. energy: 1.912 local terms energy: -212.212808 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -832.580951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.580951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.980951 (E_RNA) where: Base-Base interactions energy: -470.257 where: short stacking energy: -181.500 Base-Backbone interact. energy: 0.920 local terms energy: -206.643903 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -848.149981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.149981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349981 (E_RNA) where: Base-Base interactions energy: -488.681 where: short stacking energy: -196.678 Base-Backbone interact. energy: -1.304 local terms energy: -203.365270 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1105.985837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.985837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.385837 (E_RNA) where: Base-Base interactions energy: -659.096 where: short stacking energy: -277.014 Base-Backbone interact. energy: -0.806 local terms energy: -289.483847 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1103.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.492869 (E_RNA) where: Base-Base interactions energy: -672.600 where: short stacking energy: -280.924 Base-Backbone interact. energy: -1.116 local terms energy: -290.777394 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1076.890506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.890506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.490506 (E_RNA) where: Base-Base interactions energy: -653.280 where: short stacking energy: -260.521 Base-Backbone interact. energy: -1.696 local terms energy: -263.515135 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1051.431699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.431699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.831699 (E_RNA) where: Base-Base interactions energy: -649.398 where: short stacking energy: -277.560 Base-Backbone interact. energy: -0.186 local terms energy: -272.246939 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -80.399 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -997.929231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.929231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.529231 (E_RNA) where: Base-Base interactions energy: -576.141 where: short stacking energy: -244.355 Base-Backbone interact. energy: -1.693 local terms energy: -261.695956 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -988.043309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.043309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.443309 (E_RNA) where: Base-Base interactions energy: -586.960 where: short stacking energy: -238.869 Base-Backbone interact. energy: -0.262 local terms energy: -253.221643 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -924.855883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.855883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.655883 (E_RNA) where: Base-Base interactions energy: -543.801 where: short stacking energy: -228.868 Base-Backbone interact. energy: -0.956 local terms energy: -228.898841 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -851.070254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.070254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.470254 (E_RNA) where: Base-Base interactions energy: -466.719 where: short stacking energy: -178.529 Base-Backbone interact. energy: 0.042 local terms energy: -227.792356 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -815.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.785550 (E_RNA) where: Base-Base interactions energy: -458.416 where: short stacking energy: -178.359 Base-Backbone interact. energy: -1.599 local terms energy: -204.770714 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -855.275198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.275198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.475198 (E_RNA) where: Base-Base interactions energy: -492.088 where: short stacking energy: -185.570 Base-Backbone interact. energy: -0.571 local terms energy: -207.816401 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1130.275955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.275955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.675955 (E_RNA) where: Base-Base interactions energy: -694.549 where: short stacking energy: -297.921 Base-Backbone interact. energy: -0.348 local terms energy: -296.778976 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1112.169561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.169561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.769561 (E_RNA) where: Base-Base interactions energy: -656.779 where: short stacking energy: -274.349 Base-Backbone interact. energy: -0.147 local terms energy: -296.844400 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1071.788752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.788752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.388752 (E_RNA) where: Base-Base interactions energy: -639.605 where: short stacking energy: -272.197 Base-Backbone interact. energy: -1.150 local terms energy: -272.633851 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1025.110322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.110322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.310322 (E_RNA) where: Base-Base interactions energy: -632.746 where: short stacking energy: -258.943 Base-Backbone interact. energy: -0.834 local terms energy: -254.730455 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1019.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.758924 (E_RNA) where: Base-Base interactions energy: -614.587 where: short stacking energy: -246.921 Base-Backbone interact. energy: -0.176 local terms energy: -247.996251 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1013.764802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.764802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.364802 (E_RNA) where: Base-Base interactions energy: -599.402 where: short stacking energy: -250.134 Base-Backbone interact. energy: -0.902 local terms energy: -255.060024 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -72.159 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -938.759004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.759004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.759004 (E_RNA) where: Base-Base interactions energy: -544.641 where: short stacking energy: -237.419 Base-Backbone interact. energy: 0.206 local terms energy: -241.323196 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: -153.000 (S_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: 260 Temperature: 1.250000 Total energy: -855.863440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.863440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.263440 (E_RNA) where: Base-Base interactions energy: -474.472 where: short stacking energy: -199.141 Base-Backbone interact. energy: 0.186 local terms energy: -224.978033 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -874.514205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.514205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.914205 (E_RNA) where: Base-Base interactions energy: -498.043 where: short stacking energy: -196.883 Base-Backbone interact. energy: 1.082 local terms energy: -220.953739 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: -156.600 (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: 260 Temperature: 1.350000 Total energy: -832.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.641076 (E_RNA) where: Base-Base interactions energy: -480.952 where: short stacking energy: -180.466 Base-Backbone interact. energy: 0.454 local terms energy: -193.143442 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1122.568436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.568436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.168436 (E_RNA) where: Base-Base interactions energy: -682.265 where: short stacking energy: -275.469 Base-Backbone interact. energy: -0.705 local terms energy: -299.198357 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -81.747 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1105.233765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.233765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.433765 (E_RNA) where: Base-Base interactions energy: -658.662 where: short stacking energy: -289.748 Base-Backbone interact. energy: -1.394 local terms energy: -290.377492 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1077.948208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.948208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.548208 (E_RNA) where: Base-Base interactions energy: -659.048 where: short stacking energy: -283.183 Base-Backbone interact. energy: -0.263 local terms energy: -260.236799 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1065.264594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.264594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.464594 (E_RNA) where: Base-Base interactions energy: -641.807 where: short stacking energy: -259.185 Base-Backbone interact. energy: -0.176 local terms energy: -286.481794 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -82.711 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1020.052802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.052802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.452802 (E_RNA) where: Base-Base interactions energy: -603.181 where: short stacking energy: -260.777 Base-Backbone interact. energy: -1.586 local terms energy: -258.685566 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -969.817621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.817621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.217621 (E_RNA) where: Base-Base interactions energy: -557.689 where: short stacking energy: -228.342 Base-Backbone interact. energy: -0.776 local terms energy: -254.752338 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -925.044746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.044746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.644746 (E_RNA) where: Base-Base interactions energy: -554.917 where: short stacking energy: -209.934 Base-Backbone interact. energy: 0.750 local terms energy: -212.477880 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -891.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.344913 (E_RNA) where: Base-Base interactions energy: -503.358 where: short stacking energy: -211.647 Base-Backbone interact. energy: -1.279 local terms energy: -235.707458 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -855.007142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.007142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.207142 (E_RNA) where: Base-Base interactions energy: -481.714 where: short stacking energy: -193.171 Base-Backbone interact. energy: 1.331 local terms energy: -219.823219 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -844.675714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.875714 (E_RNA) where: Base-Base interactions energy: -471.068 where: short stacking energy: -190.763 Base-Backbone interact. energy: -1.481 local terms energy: -217.326486 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1132.309541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.309541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.909541 (E_RNA) where: Base-Base interactions energy: -693.625 where: short stacking energy: -294.960 Base-Backbone interact. energy: -0.600 local terms energy: -297.684301 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -87.110 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1111.606340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.606340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.206340 (E_RNA) where: Base-Base interactions energy: -662.920 where: short stacking energy: -281.312 Base-Backbone interact. energy: -0.827 local terms energy: -289.459297 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1076.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.449195 (E_RNA) where: Base-Base interactions energy: -644.872 where: short stacking energy: -277.883 Base-Backbone interact. energy: -1.788 local terms energy: -274.789348 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1070.513241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.513241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.713241 (E_RNA) where: Base-Base interactions energy: -651.655 where: short stacking energy: -263.936 Base-Backbone interact. energy: -1.036 local terms energy: -281.022333 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1020.535654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.535654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.935654 (E_RNA) where: Base-Base interactions energy: -597.714 where: short stacking energy: -240.328 Base-Backbone interact. energy: -2.199 local terms energy: -264.022421 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -989.837977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.837977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.437977 (E_RNA) where: Base-Base interactions energy: -556.422 where: short stacking energy: -227.052 Base-Backbone interact. energy: -0.207 local terms energy: -274.809093 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -899.486298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.486298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.086298 (E_RNA) where: Base-Base interactions energy: -510.886 where: short stacking energy: -200.964 Base-Backbone interact. energy: 0.556 local terms energy: -230.756800 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -864.861321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.861321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.861321 (E_RNA) where: Base-Base interactions energy: -476.507 where: short stacking energy: -194.641 Base-Backbone interact. energy: -0.951 local terms energy: -234.403500 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -833.162502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.162502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.562502 (E_RNA) where: Base-Base interactions energy: -482.112 where: short stacking energy: -190.848 Base-Backbone interact. energy: -0.387 local terms energy: -194.063553 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -849.584634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.584634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.584634 (E_RNA) where: Base-Base interactions energy: -482.419 where: short stacking energy: -193.573 Base-Backbone interact. energy: 3.445 local terms energy: -217.610610 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1137.590401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.590401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.390401 (E_RNA) where: Base-Base interactions energy: -687.212 where: short stacking energy: -297.854 Base-Backbone interact. energy: -0.290 local terms energy: -307.888923 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1106.368348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.968348 (E_RNA) where: Base-Base interactions energy: -670.273 where: short stacking energy: -291.992 Base-Backbone interact. energy: -1.738 local terms energy: -275.956910 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1094.350045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.350045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.950045 (E_RNA) where: Base-Base interactions energy: -645.303 where: short stacking energy: -282.383 Base-Backbone interact. energy: -0.504 local terms energy: -290.142801 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1085.300862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.300862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.300862 (E_RNA) where: Base-Base interactions energy: -665.618 where: short stacking energy: -270.016 Base-Backbone interact. energy: -0.297 local terms energy: -284.386054 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1047.860740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.860740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.460740 (E_RNA) where: Base-Base interactions energy: -623.479 where: short stacking energy: -270.347 Base-Backbone interact. energy: 0.155 local terms energy: -266.137207 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -80.760 Dist. restrs. and SS energy: -158.400 (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: 263 Temperature: 1.150000 Total energy: -956.824456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.824456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.224456 (E_RNA) where: Base-Base interactions energy: -543.444 where: short stacking energy: -223.994 Base-Backbone interact. energy: 0.120 local terms energy: -256.900929 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -898.072475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.072475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.472475 (E_RNA) where: Base-Base interactions energy: -517.286 where: short stacking energy: -224.364 Base-Backbone interact. energy: -1.437 local terms energy: -222.749255 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -882.052694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.052694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.652694 (E_RNA) where: Base-Base interactions energy: -506.243 where: short stacking energy: -207.838 Base-Backbone interact. energy: -0.043 local terms energy: -217.366078 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -832.468842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.468842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.668842 (E_RNA) where: Base-Base interactions energy: -465.269 where: short stacking energy: -188.072 Base-Backbone interact. energy: -0.634 local terms energy: -211.765929 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -831.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.681748 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -172.090 Base-Backbone interact. energy: -1.567 local terms energy: -227.477092 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1128.536451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.536451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.736451 (E_RNA) where: Base-Base interactions energy: -679.263 where: short stacking energy: -301.531 Base-Backbone interact. energy: -0.507 local terms energy: -293.966703 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1112.624987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.624987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.224987 (E_RNA) where: Base-Base interactions energy: -675.531 where: short stacking energy: -285.283 Base-Backbone interact. energy: -1.260 local terms energy: -295.433574 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1078.230690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.230690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.630690 (E_RNA) where: Base-Base interactions energy: -644.107 where: short stacking energy: -274.410 Base-Backbone interact. energy: -0.638 local terms energy: -276.885829 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -80.976 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1053.522982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.522982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.522982 (E_RNA) where: Base-Base interactions energy: -659.726 where: short stacking energy: -265.185 Base-Backbone interact. energy: -0.822 local terms energy: -257.975272 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1001.679781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.679781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.079781 (E_RNA) where: Base-Base interactions energy: -578.780 where: short stacking energy: -244.082 Base-Backbone interact. energy: 0.361 local terms energy: -266.660631 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1010.590197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.590197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.790197 (E_RNA) where: Base-Base interactions energy: -589.962 where: short stacking energy: -253.194 Base-Backbone interact. energy: -0.769 local terms energy: -265.059146 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -903.526722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.526722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.726722 (E_RNA) where: Base-Base interactions energy: -522.078 where: short stacking energy: -214.407 Base-Backbone interact. energy: 3.681 local terms energy: -230.330075 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -908.090090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.090090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.690090 (E_RNA) where: Base-Base interactions energy: -527.434 where: short stacking energy: -201.390 Base-Backbone interact. energy: -0.029 local terms energy: -222.227690 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: -158.400 (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: 264 Temperature: 1.300000 Total energy: -807.884101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.884101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.084101 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -184.546 Base-Backbone interact. energy: -0.358 local terms energy: -217.637172 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -853.164582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.164582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.564582 (E_RNA) where: Base-Base interactions energy: -466.910 where: short stacking energy: -186.885 Base-Backbone interact. energy: -2.070 local terms energy: -227.584451 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1133.310567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.310567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.910567 (E_RNA) where: Base-Base interactions energy: -679.713 where: short stacking energy: -291.569 Base-Backbone interact. energy: -0.811 local terms energy: -294.386823 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1137.862286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.862286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.262286 (E_RNA) where: Base-Base interactions energy: -690.283 where: short stacking energy: -300.387 Base-Backbone interact. energy: -0.624 local terms energy: -308.355381 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1072.739555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.739555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.139555 (E_RNA) where: Base-Base interactions energy: -638.720 where: short stacking energy: -269.200 Base-Backbone interact. energy: 0.560 local terms energy: -277.979777 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -73.642 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1064.996851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.996851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.796851 (E_RNA) where: Base-Base interactions energy: -661.476 where: short stacking energy: -273.022 Base-Backbone interact. energy: -0.501 local terms energy: -269.819881 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -73.972 Dist. restrs. and SS energy: -133.200 (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: 265 Temperature: 1.100000 Total energy: -1018.411462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.411462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.411462 (E_RNA) where: Base-Base interactions energy: -606.300 where: short stacking energy: -262.975 Base-Backbone interact. energy: -0.943 local terms energy: -258.168239 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -963.175542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.175542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.575542 (E_RNA) where: Base-Base interactions energy: -565.680 where: short stacking energy: -238.010 Base-Backbone interact. energy: 2.533 local terms energy: -243.428429 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -889.116268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.116268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.516268 (E_RNA) where: Base-Base interactions energy: -501.871 where: short stacking energy: -207.394 Base-Backbone interact. energy: -0.704 local terms energy: -229.941337 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -878.135872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.135872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.535872 (E_RNA) where: Base-Base interactions energy: -521.341 where: short stacking energy: -204.873 Base-Backbone interact. energy: -0.978 local terms energy: -199.216622 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -849.228336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.228336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.628336 (E_RNA) where: Base-Base interactions energy: -494.501 where: short stacking energy: -195.071 Base-Backbone interact. energy: 2.654 local terms energy: -200.781409 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -848.881601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.881601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.881601 (E_RNA) where: Base-Base interactions energy: -480.357 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.800 local terms energy: -214.724694 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1141.685409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.685409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.485409 (E_RNA) where: Base-Base interactions energy: -695.050 where: short stacking energy: -287.039 Base-Backbone interact. energy: -0.977 local terms energy: -303.458662 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -86.888 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1122.826716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.826716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.226716 (E_RNA) where: Base-Base interactions energy: -685.059 where: short stacking energy: -286.725 Base-Backbone interact. energy: -0.766 local terms energy: -280.402264 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1103.489122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.489122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.089122 (E_RNA) where: Base-Base interactions energy: -677.412 where: short stacking energy: -282.834 Base-Backbone interact. energy: -0.598 local terms energy: -285.078852 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -84.307 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1067.107206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.107206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.707206 (E_RNA) where: Base-Base interactions energy: -645.589 where: short stacking energy: -259.284 Base-Backbone interact. energy: -1.724 local terms energy: -261.393995 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -957.239363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.239363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.839363 (E_RNA) where: Base-Base interactions energy: -538.882 where: short stacking energy: -234.854 Base-Backbone interact. energy: 0.050 local terms energy: -260.007109 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: -158.400 (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: 266 Temperature: 1.150000 Total energy: -978.545955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.545955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.945955 (E_RNA) where: Base-Base interactions energy: -578.211 where: short stacking energy: -244.336 Base-Backbone interact. energy: -1.423 local terms energy: -251.311932 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -901.507507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.507507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.907507 (E_RNA) where: Base-Base interactions energy: -518.085 where: short stacking energy: -211.586 Base-Backbone interact. energy: -1.682 local terms energy: -225.139792 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -873.672020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.672020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.272020 (E_RNA) where: Base-Base interactions energy: -517.225 where: short stacking energy: -211.252 Base-Backbone interact. energy: 0.171 local terms energy: -198.218638 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -859.355098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.355098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.755098 (E_RNA) where: Base-Base interactions energy: -469.479 where: short stacking energy: -190.611 Base-Backbone interact. energy: -0.820 local terms energy: -232.455613 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -852.369539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.369539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.169539 (E_RNA) where: Base-Base interactions energy: -501.253 where: short stacking energy: -177.421 Base-Backbone interact. energy: -1.738 local terms energy: -198.178443 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1140.352235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.352235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.952235 (E_RNA) where: Base-Base interactions energy: -696.140 where: short stacking energy: -300.564 Base-Backbone interact. energy: -1.065 local terms energy: -302.747375 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -88.900 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1094.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.028945 (E_RNA) where: Base-Base interactions energy: -646.081 where: short stacking energy: -263.260 Base-Backbone interact. energy: -2.213 local terms energy: -287.734465 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1075.976239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.776239 (E_RNA) where: Base-Base interactions energy: -658.885 where: short stacking energy: -268.362 Base-Backbone interact. energy: -0.774 local terms energy: -274.117251 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -989.529931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.529931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.929931 (E_RNA) where: Base-Base interactions energy: -582.514 where: short stacking energy: -241.785 Base-Backbone interact. energy: -0.521 local terms energy: -249.894304 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1025.387651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.387651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.187651 (E_RNA) where: Base-Base interactions energy: -599.794 where: short stacking energy: -258.917 Base-Backbone interact. energy: -0.900 local terms energy: -273.493644 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -950.111862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.111862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.911862 (E_RNA) where: Base-Base interactions energy: -571.921 where: short stacking energy: -223.265 Base-Backbone interact. energy: 0.698 local terms energy: -227.688037 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -928.713733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.713733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.713733 (E_RNA) where: Base-Base interactions energy: -528.703 where: short stacking energy: -215.289 Base-Backbone interact. energy: -0.543 local terms energy: -246.467751 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -875.262658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.862658 (E_RNA) where: Base-Base interactions energy: -501.954 where: short stacking energy: -205.313 Base-Backbone interact. energy: 1.228 local terms energy: -225.136893 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: -149.400 (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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -857.161685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.161685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.561685 (E_RNA) where: Base-Base interactions energy: -511.794 where: short stacking energy: -199.662 Base-Backbone interact. energy: -2.000 local terms energy: -186.767790 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -824.732136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.732136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.732136 (E_RNA) where: Base-Base interactions energy: -462.023 where: short stacking energy: -171.012 Base-Backbone interact. energy: 1.027 local terms energy: -210.735586 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1151.007522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.007522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.607522 (E_RNA) where: Base-Base interactions energy: -704.270 where: short stacking energy: -301.404 Base-Backbone interact. energy: 0.091 local terms energy: -306.428069 where: bonds (distance) C4'-P energy: -60.499 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -92.072 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1101.019317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.019317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.619317 (E_RNA) where: Base-Base interactions energy: -651.573 where: short stacking energy: -274.071 Base-Backbone interact. energy: -0.226 local terms energy: -290.819688 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1061.656984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.656984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.256984 (E_RNA) where: Base-Base interactions energy: -643.178 where: short stacking energy: -255.234 Base-Backbone interact. energy: -0.765 local terms energy: -277.314431 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1023.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.591314 (E_RNA) where: Base-Base interactions energy: -600.132 where: short stacking energy: -243.570 Base-Backbone interact. energy: -1.459 local terms energy: -265.000543 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1009.749374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.749374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.349374 (E_RNA) where: Base-Base interactions energy: -597.164 where: short stacking energy: -250.650 Base-Backbone interact. energy: -0.203 local terms energy: -253.982917 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -937.236327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.236327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.236327 (E_RNA) where: Base-Base interactions energy: -543.315 where: short stacking energy: -222.698 Base-Backbone interact. energy: 0.064 local terms energy: -240.985782 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -939.379764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.379764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.779764 (E_RNA) where: Base-Base interactions energy: -545.884 where: short stacking energy: -219.956 Base-Backbone interact. energy: -0.115 local terms energy: -236.781348 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -893.168137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.168137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.568137 (E_RNA) where: Base-Base interactions energy: -513.609 where: short stacking energy: -227.849 Base-Backbone interact. energy: -0.869 local terms energy: -231.090059 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: -147.600 (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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -840.404678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.404678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.004678 (E_RNA) where: Base-Base interactions energy: -481.386 where: short stacking energy: -175.976 Base-Backbone interact. energy: -2.018 local terms energy: -198.600729 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -817.736211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.736211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.136211 (E_RNA) where: Base-Base interactions energy: -472.718 where: short stacking energy: -181.044 Base-Backbone interact. energy: -1.624 local terms energy: -186.793673 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1156.993458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.993458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.593458 (E_RNA) where: Base-Base interactions energy: -716.328 where: short stacking energy: -310.389 Base-Backbone interact. energy: -0.701 local terms energy: -299.565035 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -90.015 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1076.001217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.001217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.401217 (E_RNA) where: Base-Base interactions energy: -644.610 where: short stacking energy: -264.801 Base-Backbone interact. energy: -2.905 local terms energy: -289.886590 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1067.520060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.520060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.120060 (E_RNA) where: Base-Base interactions energy: -628.224 where: short stacking energy: -261.713 Base-Backbone interact. energy: 0.531 local terms energy: -281.427271 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1048.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.027613 (E_RNA) where: Base-Base interactions energy: -627.260 where: short stacking energy: -257.848 Base-Backbone interact. energy: -0.341 local terms energy: -266.426667 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1005.732103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.732103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.732103 (E_RNA) where: Base-Base interactions energy: -600.895 where: short stacking energy: -246.040 Base-Backbone interact. energy: 0.288 local terms energy: -252.124743 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -974.965093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.965093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.365093 (E_RNA) where: Base-Base interactions energy: -587.896 where: short stacking energy: -238.591 Base-Backbone interact. energy: 0.819 local terms energy: -231.287425 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -913.374838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.374838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.574838 (E_RNA) where: Base-Base interactions energy: -531.509 where: short stacking energy: -215.860 Base-Backbone interact. energy: -0.828 local terms energy: -226.237307 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -852.417903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.417903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.017903 (E_RNA) where: Base-Base interactions energy: -480.491 where: short stacking energy: -194.803 Base-Backbone interact. energy: -1.772 local terms energy: -211.754902 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -848.687452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.687452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.087452 (E_RNA) where: Base-Base interactions energy: -468.505 where: short stacking energy: -187.198 Base-Backbone interact. energy: -0.184 local terms energy: -223.398683 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -846.189537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.189537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.589537 (E_RNA) where: Base-Base interactions energy: -478.711 where: short stacking energy: -185.601 Base-Backbone interact. energy: -0.859 local terms energy: -210.019291 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1162.510561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.510561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.110561 (E_RNA) where: Base-Base interactions energy: -701.357 where: short stacking energy: -311.059 Base-Backbone interact. energy: -1.164 local terms energy: -319.589866 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1082.196655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.196655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.796655 (E_RNA) where: Base-Base interactions energy: -651.056 where: short stacking energy: -264.959 Base-Backbone interact. energy: 0.535 local terms energy: -291.275701 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1073.297678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.297678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.497678 (E_RNA) where: Base-Base interactions energy: -645.862 where: short stacking energy: -271.842 Base-Backbone interact. energy: -1.670 local terms energy: -270.966127 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -78.845 Dist. restrs. and SS energy: -154.800 (S_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: 270 Temperature: 1.050000 Total energy: -1052.450514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.450514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.650514 (E_RNA) where: Base-Base interactions energy: -622.263 where: short stacking energy: -267.218 Base-Backbone interact. energy: -2.209 local terms energy: -273.177905 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1011.786950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.786950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.186950 (E_RNA) where: Base-Base interactions energy: -600.206 where: short stacking energy: -245.439 Base-Backbone interact. energy: -0.425 local terms energy: -254.556808 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -996.698591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.698591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.298591 (E_RNA) where: Base-Base interactions energy: -571.888 where: short stacking energy: -229.344 Base-Backbone interact. energy: -1.113 local terms energy: -265.297938 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -943.074285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.274285 (E_RNA) where: Base-Base interactions energy: -541.839 where: short stacking energy: -212.584 Base-Backbone interact. energy: -1.400 local terms energy: -245.035505 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -864.207368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.207368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.607368 (E_RNA) where: Base-Base interactions energy: -504.171 where: short stacking energy: -193.350 Base-Backbone interact. energy: 0.907 local terms energy: -204.343978 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -823.971762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.971762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.971762 (E_RNA) where: Base-Base interactions energy: -458.548 where: short stacking energy: -178.443 Base-Backbone interact. energy: 0.138 local terms energy: -212.561344 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -826.134516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.134516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.734516 (E_RNA) where: Base-Base interactions energy: -452.202 where: short stacking energy: -176.175 Base-Backbone interact. energy: 1.174 local terms energy: -216.705873 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1163.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.653759 (E_RNA) where: Base-Base interactions energy: -700.672 where: short stacking energy: -305.389 Base-Backbone interact. energy: -1.284 local terms energy: -319.697005 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -89.761 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1097.707438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.707438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.907438 (E_RNA) where: Base-Base interactions energy: -664.091 where: short stacking energy: -301.706 Base-Backbone interact. energy: 2.535 local terms energy: -299.350955 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -86.408 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1057.969979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.969979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.569979 (E_RNA) where: Base-Base interactions energy: -631.208 where: short stacking energy: -266.190 Base-Backbone interact. energy: -0.438 local terms energy: -267.924110 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -71.339 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1010.683708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.683708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.883708 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -244.081 Base-Backbone interact. energy: -1.300 local terms energy: -272.790295 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1020.977001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.977001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.577001 (E_RNA) where: Base-Base interactions energy: -607.476 where: short stacking energy: -253.205 Base-Backbone interact. energy: 1.677 local terms energy: -256.777371 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -70.343 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -981.775080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.175080 (E_RNA) where: Base-Base interactions energy: -569.929 where: short stacking energy: -229.167 Base-Backbone interact. energy: -0.859 local terms energy: -254.387777 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -935.789362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.789362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.989362 (E_RNA) where: Base-Base interactions energy: -534.305 where: short stacking energy: -214.223 Base-Backbone interact. energy: -0.981 local terms energy: -245.703120 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -870.789194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.789194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.789194 (E_RNA) where: Base-Base interactions energy: -503.272 where: short stacking energy: -198.786 Base-Backbone interact. energy: -0.478 local terms energy: -214.039727 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -868.019152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.019152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.819152 (E_RNA) where: Base-Base interactions energy: -502.687 where: short stacking energy: -208.957 Base-Backbone interact. energy: 1.081 local terms energy: -215.213226 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -785.565499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.565499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.565499 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -155.865 Base-Backbone interact. energy: 1.178 local terms energy: -195.250918 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1151.699725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.699725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.299725 (E_RNA) where: Base-Base interactions energy: -706.976 where: short stacking energy: -315.985 Base-Backbone interact. energy: -0.342 local terms energy: -303.980966 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1123.710979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.710979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.110979 (E_RNA) where: Base-Base interactions energy: -685.638 where: short stacking energy: -291.693 Base-Backbone interact. energy: -0.818 local terms energy: -298.655240 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1077.987981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.987981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.987981 (E_RNA) where: Base-Base interactions energy: -654.430 where: short stacking energy: -276.608 Base-Backbone interact. energy: -0.693 local terms energy: -269.864520 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: -153.000 (S_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: 272 Temperature: 1.050000 Total energy: -1009.132583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.132583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.532583 (E_RNA) where: Base-Base interactions energy: -586.240 where: short stacking energy: -247.656 Base-Backbone interact. energy: 0.174 local terms energy: -266.466677 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -998.813130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.813130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.413130 (E_RNA) where: Base-Base interactions energy: -581.519 where: short stacking energy: -243.531 Base-Backbone interact. energy: -0.399 local terms energy: -258.494646 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -979.439657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.439657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.639657 (E_RNA) where: Base-Base interactions energy: -579.335 where: short stacking energy: -224.198 Base-Backbone interact. energy: 0.432 local terms energy: -245.736753 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -932.377426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.377426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.777426 (E_RNA) where: Base-Base interactions energy: -536.710 where: short stacking energy: -222.632 Base-Backbone interact. energy: 0.256 local terms energy: -239.323579 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -865.972388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.972388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.972388 (E_RNA) where: Base-Base interactions energy: -527.281 where: short stacking energy: -211.469 Base-Backbone interact. energy: -0.938 local terms energy: -184.752601 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -860.779905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.779905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.179905 (E_RNA) where: Base-Base interactions energy: -484.575 where: short stacking energy: -189.734 Base-Backbone interact. energy: -0.758 local terms energy: -218.846827 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -841.921746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.921746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.521746 (E_RNA) where: Base-Base interactions energy: -476.074 where: short stacking energy: -185.938 Base-Backbone interact. energy: -0.713 local terms energy: -215.735484 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1153.657863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.657863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.457863 (E_RNA) where: Base-Base interactions energy: -702.042 where: short stacking energy: -293.840 Base-Backbone interact. energy: 0.710 local terms energy: -310.125242 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -89.779 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1106.633148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.633148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.033148 (E_RNA) where: Base-Base interactions energy: -657.835 where: short stacking energy: -285.630 Base-Backbone interact. energy: -0.429 local terms energy: -291.769736 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1069.981737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.981737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.581737 (E_RNA) where: Base-Base interactions energy: -656.289 where: short stacking energy: -268.917 Base-Backbone interact. energy: -0.770 local terms energy: -272.522682 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1052.371463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.371463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.171463 (E_RNA) where: Base-Base interactions energy: -635.120 where: short stacking energy: -275.795 Base-Backbone interact. energy: -0.400 local terms energy: -265.650620 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1019.707569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.707569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.107569 (E_RNA) where: Base-Base interactions energy: -604.600 where: short stacking energy: -253.836 Base-Backbone interact. energy: 0.152 local terms energy: -258.660147 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1011.003216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.003216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.603216 (E_RNA) where: Base-Base interactions energy: -584.681 where: short stacking energy: -245.231 Base-Backbone interact. energy: 0.181 local terms energy: -268.103225 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -948.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.622752 (E_RNA) where: Base-Base interactions energy: -555.863 where: short stacking energy: -220.180 Base-Backbone interact. energy: -0.451 local terms energy: -237.308711 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -871.209527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.209527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.209527 (E_RNA) where: Base-Base interactions energy: -504.743 where: short stacking energy: -210.138 Base-Backbone interact. energy: -0.725 local terms energy: -212.741882 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -866.628347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.628347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.628347 (E_RNA) where: Base-Base interactions energy: -491.410 where: short stacking energy: -205.965 Base-Backbone interact. energy: 1.083 local terms energy: -223.300727 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -833.893679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.893679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.293679 (E_RNA) where: Base-Base interactions energy: -476.516 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.360 local terms energy: -200.417766 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1151.760399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.760399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.960399 (E_RNA) where: Base-Base interactions energy: -712.406 where: short stacking energy: -295.639 Base-Backbone interact. energy: -1.325 local terms energy: -301.230063 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1087.722559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.722559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.122559 (E_RNA) where: Base-Base interactions energy: -652.298 where: short stacking energy: -260.295 Base-Backbone interact. energy: 0.480 local terms energy: -279.304124 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -73.292 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1089.458923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.458923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.858923 (E_RNA) where: Base-Base interactions energy: -637.423 where: short stacking energy: -272.443 Base-Backbone interact. energy: -3.599 local terms energy: -291.837211 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -81.078 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1044.181080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.181080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.181080 (E_RNA) where: Base-Base interactions energy: -632.022 where: short stacking energy: -257.612 Base-Backbone interact. energy: -0.720 local terms energy: -276.439260 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -995.875329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.875329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.275329 (E_RNA) where: Base-Base interactions energy: -592.752 where: short stacking energy: -233.104 Base-Backbone interact. energy: -1.492 local terms energy: -245.031231 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -973.403620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.403620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.403620 (E_RNA) where: Base-Base interactions energy: -573.420 where: short stacking energy: -246.953 Base-Backbone interact. energy: 0.880 local terms energy: -247.864157 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -929.073113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.073113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.673113 (E_RNA) where: Base-Base interactions energy: -542.879 where: short stacking energy: -209.830 Base-Backbone interact. energy: -1.041 local terms energy: -226.753670 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -872.582945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.582945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.182945 (E_RNA) where: Base-Base interactions energy: -483.939 where: short stacking energy: -190.502 Base-Backbone interact. energy: 1.262 local terms energy: -231.505209 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -834.299975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.299975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.299975 (E_RNA) where: Base-Base interactions energy: -470.205 where: short stacking energy: -188.728 Base-Backbone interact. energy: -2.241 local terms energy: -208.854256 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -814.449998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.449998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.249998 (E_RNA) where: Base-Base interactions energy: -470.633 where: short stacking energy: -194.002 Base-Backbone interact. energy: -0.650 local terms energy: -191.967169 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1151.002763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.002763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.402763 (E_RNA) where: Base-Base interactions energy: -707.024 where: short stacking energy: -301.490 Base-Backbone interact. energy: -0.318 local terms energy: -305.060909 where: bonds (distance) C4'-P energy: -57.507 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -88.025 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1098.522571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.922571 (E_RNA) where: Base-Base interactions energy: -648.380 where: short stacking energy: -266.329 Base-Backbone interact. energy: 0.419 local terms energy: -293.961063 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1077.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.539043 (E_RNA) where: Base-Base interactions energy: -640.867 where: short stacking energy: -266.420 Base-Backbone interact. energy: -1.665 local terms energy: -282.007189 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: -153.000 (S_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: 275 Temperature: 1.050000 Total energy: -1019.082974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.082974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.882974 (E_RNA) where: Base-Base interactions energy: -617.927 where: short stacking energy: -263.842 Base-Backbone interact. energy: -1.252 local terms energy: -266.703962 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -70.323 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -963.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.587847 (E_RNA) where: Base-Base interactions energy: -546.786 where: short stacking energy: -244.765 Base-Backbone interact. energy: -1.440 local terms energy: -258.362695 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -992.467904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.467904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.867904 (E_RNA) where: Base-Base interactions energy: -614.752 where: short stacking energy: -242.814 Base-Backbone interact. energy: -0.487 local terms energy: -220.628711 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -904.563525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.563525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.563525 (E_RNA) where: Base-Base interactions energy: -531.913 where: short stacking energy: -203.431 Base-Backbone interact. energy: 0.577 local terms energy: -220.228023 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: -153.000 (S_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: 275 Temperature: 1.250000 Total energy: -850.813374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.813374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.213374 (E_RNA) where: Base-Base interactions energy: -483.401 where: short stacking energy: -193.065 Base-Backbone interact. energy: -3.050 local terms energy: -207.762063 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -856.281188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.281188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.681188 (E_RNA) where: Base-Base interactions energy: -476.495 where: short stacking energy: -201.181 Base-Backbone interact. energy: -0.848 local terms energy: -222.338433 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: -156.600 (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: 275 Temperature: 1.350000 Total energy: -827.312376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.312376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.712376 (E_RNA) where: Base-Base interactions energy: -471.122 where: short stacking energy: -189.440 Base-Backbone interact. energy: 3.470 local terms energy: -203.060364 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1149.592268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.592268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.192267 (E_RNA) where: Base-Base interactions energy: -704.194 where: short stacking energy: -291.153 Base-Backbone interact. energy: -0.170 local terms energy: -304.828608 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1097.495258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.495258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.695258 (E_RNA) where: Base-Base interactions energy: -663.715 where: short stacking energy: -288.944 Base-Backbone interact. energy: -1.580 local terms energy: -277.399971 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1071.341205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.341205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.941205 (E_RNA) where: Base-Base interactions energy: -638.841 where: short stacking energy: -265.595 Base-Backbone interact. energy: -1.032 local terms energy: -273.067469 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1074.385105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.385105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.385105 (E_RNA) where: Base-Base interactions energy: -670.721 where: short stacking energy: -282.625 Base-Backbone interact. energy: -0.147 local terms energy: -268.517592 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -87.091 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1023.015507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.415507 (E_RNA) where: Base-Base interactions energy: -601.205 where: short stacking energy: -235.130 Base-Backbone interact. energy: -1.772 local terms energy: -263.438272 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -961.076656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.076656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.476656 (E_RNA) where: Base-Base interactions energy: -567.891 where: short stacking energy: -259.619 Base-Backbone interact. energy: -0.094 local terms energy: -236.491354 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -868.468993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.468993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.068993 (E_RNA) where: Base-Base interactions energy: -476.777 where: short stacking energy: -193.788 Base-Backbone interact. energy: -1.131 local terms energy: -232.160932 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -892.417479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.417479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.217479 (E_RNA) where: Base-Base interactions energy: -519.886 where: short stacking energy: -217.071 Base-Backbone interact. energy: -0.309 local terms energy: -221.022281 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -849.262229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.262229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.062229 (E_RNA) where: Base-Base interactions energy: -471.557 where: short stacking energy: -189.282 Base-Backbone interact. energy: -1.074 local terms energy: -225.431553 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -828.650215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.650215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.650215 (E_RNA) where: Base-Base interactions energy: -459.963 where: short stacking energy: -185.150 Base-Backbone interact. energy: -1.064 local terms energy: -214.623176 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1154.668069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.668069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.868069 (E_RNA) where: Base-Base interactions energy: -704.556 where: short stacking energy: -303.488 Base-Backbone interact. energy: -0.399 local terms energy: -312.913641 where: bonds (distance) C4'-P energy: -63.053 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -91.236 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1134.118675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.118675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.718675 (E_RNA) where: Base-Base interactions energy: -694.618 where: short stacking energy: -278.609 Base-Backbone interact. energy: -1.090 local terms energy: -280.010078 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -74.405 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1052.980412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.980412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.380412 (E_RNA) where: Base-Base interactions energy: -621.061 where: short stacking energy: -260.812 Base-Backbone interact. energy: -0.955 local terms energy: -274.364472 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -72.181 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1056.197787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.197787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.397787 (E_RNA) where: Base-Base interactions energy: -644.031 where: short stacking energy: -283.434 Base-Backbone interact. energy: -0.450 local terms energy: -274.917281 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -84.825 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1027.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.198075 (E_RNA) where: Base-Base interactions energy: -616.634 where: short stacking energy: -255.197 Base-Backbone interact. energy: -1.470 local terms energy: -253.094358 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -924.988468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.988468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.588468 (E_RNA) where: Base-Base interactions energy: -527.601 where: short stacking energy: -205.072 Base-Backbone interact. energy: 0.025 local terms energy: -239.012439 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -920.691906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.691906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.091906 (E_RNA) where: Base-Base interactions energy: -529.855 where: short stacking energy: -215.368 Base-Backbone interact. energy: -0.573 local terms energy: -233.663407 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -875.809052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.809052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.409052 (E_RNA) where: Base-Base interactions energy: -491.045 where: short stacking energy: -190.146 Base-Backbone interact. energy: -0.804 local terms energy: -225.559753 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -843.105928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.105928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.905928 (E_RNA) where: Base-Base interactions energy: -493.527 where: short stacking energy: -199.074 Base-Backbone interact. energy: 0.351 local terms energy: -198.730048 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -830.689529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.689529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.089529 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -188.071 Base-Backbone interact. energy: 2.427 local terms energy: -204.119088 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1161.997837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.997837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.197837 (E_RNA) where: Base-Base interactions energy: -706.323 where: short stacking energy: -303.505 Base-Backbone interact. energy: -0.898 local terms energy: -317.977095 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -88.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1082.362232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.362232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.962232 (E_RNA) where: Base-Base interactions energy: -639.900 where: short stacking energy: -267.401 Base-Backbone interact. energy: -0.412 local terms energy: -283.650942 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1075.670820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.670820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.870820 (E_RNA) where: Base-Base interactions energy: -653.124 where: short stacking energy: -281.194 Base-Backbone interact. energy: -0.659 local terms energy: -285.087879 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1021.245190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.245190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.645190 (E_RNA) where: Base-Base interactions energy: -594.932 where: short stacking energy: -242.450 Base-Backbone interact. energy: -2.561 local terms energy: -267.152817 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -980.222155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.222155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.822155 (E_RNA) where: Base-Base interactions energy: -566.914 where: short stacking energy: -224.496 Base-Backbone interact. energy: -0.303 local terms energy: -254.605815 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -939.655746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.655746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.855746 (E_RNA) where: Base-Base interactions energy: -559.800 where: short stacking energy: -226.055 Base-Backbone interact. energy: -1.047 local terms energy: -224.008947 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -947.803823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.803823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.003823 (E_RNA) where: Base-Base interactions energy: -555.114 where: short stacking energy: -243.871 Base-Backbone interact. energy: -1.761 local terms energy: -236.129368 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -873.578358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.578358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.178358 (E_RNA) where: Base-Base interactions energy: -495.257 where: short stacking energy: -210.333 Base-Backbone interact. energy: 0.337 local terms energy: -220.257839 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -837.813835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.813835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.813835 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -184.100 Base-Backbone interact. energy: -0.927 local terms energy: -231.337195 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -827.086269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.086269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.086269 (E_RNA) where: Base-Base interactions energy: -476.800 where: short stacking energy: -195.459 Base-Backbone interact. energy: -1.853 local terms energy: -195.433541 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1161.234531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.234531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.834531 (E_RNA) where: Base-Base interactions energy: -716.953 where: short stacking energy: -315.795 Base-Backbone interact. energy: -1.279 local terms energy: -302.601905 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -92.024 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1100.135540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.135540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.135540 (E_RNA) where: Base-Base interactions energy: -674.838 where: short stacking energy: -288.884 Base-Backbone interact. energy: -0.398 local terms energy: -289.899619 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1071.989327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.989327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.789327 (E_RNA) where: Base-Base interactions energy: -653.675 where: short stacking energy: -272.350 Base-Backbone interact. energy: -0.586 local terms energy: -266.528242 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1002.175587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.175587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.575587 (E_RNA) where: Base-Base interactions energy: -589.931 where: short stacking energy: -259.697 Base-Backbone interact. energy: 0.531 local terms energy: -256.175187 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: -156.600 (S_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: 279 Temperature: 1.100000 Total energy: -1004.187449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.187449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.387449 (E_RNA) where: Base-Base interactions energy: -593.825 where: short stacking energy: -242.909 Base-Backbone interact. energy: -1.330 local terms energy: -254.232666 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -920.557478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.557478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.557478 (E_RNA) where: Base-Base interactions energy: -526.418 where: short stacking energy: -225.761 Base-Backbone interact. energy: -0.916 local terms energy: -240.223716 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -912.608158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.608158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.008158 (E_RNA) where: Base-Base interactions energy: -504.079 where: short stacking energy: -207.373 Base-Backbone interact. energy: -0.692 local terms energy: -251.237248 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -915.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.284486 (E_RNA) where: Base-Base interactions energy: -522.623 where: short stacking energy: -222.989 Base-Backbone interact. energy: -0.110 local terms energy: -234.551319 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -829.804955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.804955 (E_RNA) where: Base-Base interactions energy: -467.949 where: short stacking energy: -186.289 Base-Backbone interact. energy: -0.228 local terms energy: -208.627996 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -827.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.583350 (E_RNA) where: Base-Base interactions energy: -469.369 where: short stacking energy: -189.410 Base-Backbone interact. energy: -1.455 local terms energy: -201.759672 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1162.506218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.506218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.906218 (E_RNA) where: Base-Base interactions energy: -706.728 where: short stacking energy: -310.247 Base-Backbone interact. energy: -0.163 local terms energy: -317.015588 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -93.343 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1118.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.344220 (E_RNA) where: Base-Base interactions energy: -693.768 where: short stacking energy: -293.216 Base-Backbone interact. energy: -0.586 local terms energy: -288.990231 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -88.989 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1098.359637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.359637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.559637 (E_RNA) where: Base-Base interactions energy: -633.893 where: short stacking energy: -267.255 Base-Backbone interact. energy: -0.824 local terms energy: -308.843147 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -83.312 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1027.782994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.782994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.382994 (E_RNA) where: Base-Base interactions energy: -598.563 where: short stacking energy: -254.744 Base-Backbone interact. energy: 0.299 local terms energy: -271.119121 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -996.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.463884 (E_RNA) where: Base-Base interactions energy: -605.655 where: short stacking energy: -253.522 Base-Backbone interact. energy: -0.283 local terms energy: -235.526430 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -933.708972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.708972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.308972 (E_RNA) where: Base-Base interactions energy: -563.966 where: short stacking energy: -238.214 Base-Backbone interact. energy: -0.751 local terms energy: -210.592813 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -900.312536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.312536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.312536 (E_RNA) where: Base-Base interactions energy: -498.285 where: short stacking energy: -204.195 Base-Backbone interact. energy: -0.769 local terms energy: -248.257922 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: -153.000 (S_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: 280 Temperature: 1.250000 Total energy: -919.244951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.244951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.244951 (E_RNA) where: Base-Base interactions energy: -527.781 where: short stacking energy: -224.801 Base-Backbone interact. energy: 0.425 local terms energy: -238.889106 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -833.382758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.382758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.582758 (E_RNA) where: Base-Base interactions energy: -471.987 where: short stacking energy: -190.494 Base-Backbone interact. energy: -2.343 local terms energy: -204.252224 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -827.226882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.226882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.426882 (E_RNA) where: Base-Base interactions energy: -460.412 where: short stacking energy: -188.806 Base-Backbone interact. energy: -1.615 local terms energy: -210.399466 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1152.933616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.933616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.533616 (E_RNA) where: Base-Base interactions energy: -711.315 where: short stacking energy: -294.646 Base-Backbone interact. energy: -1.161 local terms energy: -300.057303 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1130.122858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.122858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.322858 (E_RNA) where: Base-Base interactions energy: -698.784 where: short stacking energy: -301.548 Base-Backbone interact. energy: -0.895 local terms energy: -293.643428 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -92.079 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1049.419536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.419536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.819536 (E_RNA) where: Base-Base interactions energy: -596.778 where: short stacking energy: -271.398 Base-Backbone interact. energy: -1.205 local terms energy: -294.837218 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1034.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.675661 (E_RNA) where: Base-Base interactions energy: -593.323 where: short stacking energy: -247.121 Base-Backbone interact. energy: -2.130 local terms energy: -280.223106 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -990.367273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.367273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.767273 (E_RNA) where: Base-Base interactions energy: -572.726 where: short stacking energy: -243.745 Base-Backbone interact. energy: -0.352 local terms energy: -260.689814 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -884.101630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.101630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.101630 (E_RNA) where: Base-Base interactions energy: -506.598 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.689 local terms energy: -223.814747 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -909.359159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.359159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.559159 (E_RNA) where: Base-Base interactions energy: -538.280 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.184 local terms energy: -216.094796 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -910.305237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.305237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.305237 (E_RNA) where: Base-Base interactions energy: -536.179 where: short stacking energy: -212.928 Base-Backbone interact. energy: -0.776 local terms energy: -220.350050 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -824.448406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.448406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.448406 (E_RNA) where: Base-Base interactions energy: -467.985 where: short stacking energy: -190.798 Base-Backbone interact. energy: -1.396 local terms energy: -202.067899 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -835.439391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.439391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.839391 (E_RNA) where: Base-Base interactions energy: -492.040 where: short stacking energy: -195.657 Base-Backbone interact. energy: -1.096 local terms energy: -185.703828 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1154.739165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.739165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.139165 (E_RNA) where: Base-Base interactions energy: -706.745 where: short stacking energy: -308.530 Base-Backbone interact. energy: -1.798 local terms energy: -307.596539 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1112.981619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.981619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.381619 (E_RNA) where: Base-Base interactions energy: -674.608 where: short stacking energy: -294.786 Base-Backbone interact. energy: -2.592 local terms energy: -297.181798 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -93.911 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1080.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.395898 (E_RNA) where: Base-Base interactions energy: -636.403 where: short stacking energy: -279.077 Base-Backbone interact. energy: -0.429 local terms energy: -288.563835 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -66.530 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -76.900 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1024.398287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.398287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.798287 (E_RNA) where: Base-Base interactions energy: -603.309 where: short stacking energy: -260.350 Base-Backbone interact. energy: -1.263 local terms energy: -263.226112 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -989.200216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.200216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.800216 (E_RNA) where: Base-Base interactions energy: -565.792 where: short stacking energy: -241.547 Base-Backbone interact. energy: -1.013 local terms energy: -263.994648 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -913.818236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.818236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.418236 (E_RNA) where: Base-Base interactions energy: -537.167 where: short stacking energy: -210.842 Base-Backbone interact. energy: -0.471 local terms energy: -217.779869 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -959.035866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.035866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.235866 (E_RNA) where: Base-Base interactions energy: -575.605 where: short stacking energy: -246.593 Base-Backbone interact. energy: 2.220 local terms energy: -230.850304 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -880.383659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.383659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.183659 (E_RNA) where: Base-Base interactions energy: -496.686 where: short stacking energy: -206.151 Base-Backbone interact. energy: 1.677 local terms energy: -234.174646 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -812.066454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.066454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.466454 (E_RNA) where: Base-Base interactions energy: -454.920 where: short stacking energy: -185.343 Base-Backbone interact. energy: -0.027 local terms energy: -200.519124 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -828.880054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.880054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.680054 (E_RNA) where: Base-Base interactions energy: -465.820 where: short stacking energy: -197.380 Base-Backbone interact. energy: -0.728 local terms energy: -211.132483 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1147.730189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.730189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.130189 (E_RNA) where: Base-Base interactions energy: -698.727 where: short stacking energy: -299.586 Base-Backbone interact. energy: -1.160 local terms energy: -309.243062 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -91.565 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1118.813070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.813070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.013070 (E_RNA) where: Base-Base interactions energy: -698.670 where: short stacking energy: -288.040 Base-Backbone interact. energy: -0.665 local terms energy: -282.678731 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -84.332 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1064.669676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.669676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.069676 (E_RNA) where: Base-Base interactions energy: -634.259 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.051 local terms energy: -273.760095 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -79.573 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1059.373717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.373717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.973717 (E_RNA) where: Base-Base interactions energy: -641.890 where: short stacking energy: -258.676 Base-Backbone interact. energy: -1.277 local terms energy: -257.806328 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -987.086978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.086978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.686978 (E_RNA) where: Base-Base interactions energy: -572.161 where: short stacking energy: -253.366 Base-Backbone interact. energy: -0.730 local terms energy: -255.796041 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -928.225054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.225054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.825054 (E_RNA) where: Base-Base interactions energy: -530.340 where: short stacking energy: -211.660 Base-Backbone interact. energy: 0.676 local terms energy: -240.161677 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -907.463509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.463509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.663509 (E_RNA) where: Base-Base interactions energy: -514.311 where: short stacking energy: -205.917 Base-Backbone interact. energy: -1.364 local terms energy: -236.988881 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -845.262941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.262941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.862941 (E_RNA) where: Base-Base interactions energy: -484.844 where: short stacking energy: -198.008 Base-Backbone interact. energy: 3.801 local terms energy: -205.820638 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -873.326943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.326943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.726943 (E_RNA) where: Base-Base interactions energy: -493.981 where: short stacking energy: -205.892 Base-Backbone interact. energy: -1.594 local terms energy: -230.152123 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: -147.600 (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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -852.868266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.868266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.268266 (E_RNA) where: Base-Base interactions energy: -470.619 where: short stacking energy: -190.849 Base-Backbone interact. energy: -0.353 local terms energy: -225.296446 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1143.535307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.535307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.935307 (E_RNA) where: Base-Base interactions energy: -699.431 where: short stacking energy: -294.165 Base-Backbone interact. energy: -0.183 local terms energy: -305.321873 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1106.882252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.882252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.082252 (E_RNA) where: Base-Base interactions energy: -671.431 where: short stacking energy: -286.011 Base-Backbone interact. energy: -0.767 local terms energy: -297.884240 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -87.753 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1066.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.477340 (E_RNA) where: Base-Base interactions energy: -629.850 where: short stacking energy: -279.623 Base-Backbone interact. energy: -0.300 local terms energy: -278.327353 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1028.351062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.351062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.951062 (E_RNA) where: Base-Base interactions energy: -610.225 where: short stacking energy: -253.560 Base-Backbone interact. energy: -0.196 local terms energy: -259.530139 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -999.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.676466 (E_RNA) where: Base-Base interactions energy: -582.461 where: short stacking energy: -242.339 Base-Backbone interact. energy: 0.074 local terms energy: -258.289300 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -930.772350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.772350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.172350 (E_RNA) where: Base-Base interactions energy: -541.057 where: short stacking energy: -245.163 Base-Backbone interact. energy: -0.111 local terms energy: -233.004311 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -923.634376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.634376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.234376 (E_RNA) where: Base-Base interactions energy: -525.985 where: short stacking energy: -208.431 Base-Backbone interact. energy: -0.679 local terms energy: -238.570680 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: -158.400 (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: 284 Temperature: 1.250000 Total energy: -865.049696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.049696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.249696 (E_RNA) where: Base-Base interactions energy: -488.571 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.565 local terms energy: -221.114156 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -836.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.380121 (E_RNA) where: Base-Base interactions energy: -480.828 where: short stacking energy: -201.100 Base-Backbone interact. energy: -1.463 local terms energy: -199.088818 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -819.760161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.760161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.360161 (E_RNA) where: Base-Base interactions energy: -475.251 where: short stacking energy: -190.020 Base-Backbone interact. energy: 0.034 local terms energy: -195.143825 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1149.235697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.235697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.835697 (E_RNA) where: Base-Base interactions energy: -706.384 where: short stacking energy: -294.053 Base-Backbone interact. energy: -0.853 local terms energy: -301.597813 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -92.978 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1076.320111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.720111 (E_RNA) where: Base-Base interactions energy: -636.652 where: short stacking energy: -292.158 Base-Backbone interact. energy: 0.722 local terms energy: -283.789707 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -86.698 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1087.029366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.029366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.229366 (E_RNA) where: Base-Base interactions energy: -644.925 where: short stacking energy: -272.178 Base-Backbone interact. energy: 3.335 local terms energy: -308.638848 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1024.990998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.990998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.190998 (E_RNA) where: Base-Base interactions energy: -607.586 where: short stacking energy: -253.994 Base-Backbone interact. energy: -2.280 local terms energy: -260.324957 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1007.487366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.487366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.887366 (E_RNA) where: Base-Base interactions energy: -592.899 where: short stacking energy: -242.285 Base-Backbone interact. energy: -0.692 local terms energy: -257.295736 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -937.491415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.491415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.491415 (E_RNA) where: Base-Base interactions energy: -536.869 where: short stacking energy: -219.200 Base-Backbone interact. energy: 0.642 local terms energy: -248.264649 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -932.378012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.378012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.978012 (E_RNA) where: Base-Base interactions energy: -523.918 where: short stacking energy: -214.545 Base-Backbone interact. energy: -0.362 local terms energy: -249.698037 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -892.363329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.363329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.763329 (E_RNA) where: Base-Base interactions energy: -521.494 where: short stacking energy: -204.733 Base-Backbone interact. energy: -2.747 local terms energy: -211.522440 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -858.565181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.565181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.165181 (E_RNA) where: Base-Base interactions energy: -485.255 where: short stacking energy: -187.317 Base-Backbone interact. energy: -0.139 local terms energy: -214.771831 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -832.050269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.050269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.650269 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.858 local terms energy: -212.500218 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1162.369935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.369935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.569935 (E_RNA) where: Base-Base interactions energy: -717.901 where: short stacking energy: -305.978 Base-Backbone interact. energy: -2.513 local terms energy: -305.155141 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -89.681 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1067.397600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.397600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.797600 (E_RNA) where: Base-Base interactions energy: -616.708 where: short stacking energy: -284.502 Base-Backbone interact. energy: -0.406 local terms energy: -293.683494 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1078.290286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.290286 (E_RNA) where: Base-Base interactions energy: -654.402 where: short stacking energy: -278.629 Base-Backbone interact. energy: -0.368 local terms energy: -288.520632 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1030.505448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.505448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.705448 (E_RNA) where: Base-Base interactions energy: -621.047 where: short stacking energy: -263.476 Base-Backbone interact. energy: -0.516 local terms energy: -254.142364 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -998.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.235418 (E_RNA) where: Base-Base interactions energy: -590.925 where: short stacking energy: -252.384 Base-Backbone interact. energy: -1.070 local terms energy: -250.240547 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -963.799185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.799185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.199185 (E_RNA) where: Base-Base interactions energy: -573.929 where: short stacking energy: -230.847 Base-Backbone interact. energy: -0.548 local terms energy: -232.722465 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -906.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.782334 (E_RNA) where: Base-Base interactions energy: -513.622 where: short stacking energy: -230.231 Base-Backbone interact. energy: 0.064 local terms energy: -238.223944 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -851.071335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.071335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.471335 (E_RNA) where: Base-Base interactions energy: -484.308 where: short stacking energy: -187.062 Base-Backbone interact. energy: -1.321 local terms energy: -208.841982 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -856.638295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.638295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.438295 (E_RNA) where: Base-Base interactions energy: -489.551 where: short stacking energy: -205.196 Base-Backbone interact. energy: 0.128 local terms energy: -216.015210 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -832.346212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.346212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.346212 (E_RNA) where: Base-Base interactions energy: -474.762 where: short stacking energy: -186.110 Base-Backbone interact. energy: -0.462 local terms energy: -204.121786 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1162.661262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.661262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.061262 (E_RNA) where: Base-Base interactions energy: -715.585 where: short stacking energy: -303.781 Base-Backbone interact. energy: -0.405 local terms energy: -308.070773 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -93.470 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1071.857686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.857686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.457686 (E_RNA) where: Base-Base interactions energy: -619.517 where: short stacking energy: -268.781 Base-Backbone interact. energy: -0.540 local terms energy: -293.400280 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1101.626754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.626754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.626754 (E_RNA) where: Base-Base interactions energy: -680.354 where: short stacking energy: -289.811 Base-Backbone interact. energy: -0.596 local terms energy: -285.676702 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -88.218 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1028.413073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.413073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.613073 (E_RNA) where: Base-Base interactions energy: -618.736 where: short stacking energy: -256.237 Base-Backbone interact. energy: -0.408 local terms energy: -254.469327 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -992.434860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.434860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.834860 (E_RNA) where: Base-Base interactions energy: -583.156 where: short stacking energy: -230.796 Base-Backbone interact. energy: -1.942 local terms energy: -250.737334 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -963.058320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.058320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.658320 (E_RNA) where: Base-Base interactions energy: -555.786 where: short stacking energy: -216.421 Base-Backbone interact. energy: -0.985 local terms energy: -256.888153 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -929.887080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.887080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.487080 (E_RNA) where: Base-Base interactions energy: -535.945 where: short stacking energy: -221.172 Base-Backbone interact. energy: 0.143 local terms energy: -235.684485 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -875.365564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.365564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.965564 (E_RNA) where: Base-Base interactions energy: -508.682 where: short stacking energy: -212.842 Base-Backbone interact. energy: 4.339 local terms energy: -212.623177 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -870.683525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.683525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.283525 (E_RNA) where: Base-Base interactions energy: -510.729 where: short stacking energy: -191.263 Base-Backbone interact. energy: -1.863 local terms energy: -199.690898 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -158.400 (S_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: 287 Temperature: 1.350000 Total energy: -825.677238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.677238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.677238 (E_RNA) where: Base-Base interactions energy: -461.342 where: short stacking energy: -172.004 Base-Backbone interact. energy: -1.658 local terms energy: -209.677548 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1162.896104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.896104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.496104 (E_RNA) where: Base-Base interactions energy: -711.245 where: short stacking energy: -312.600 Base-Backbone interact. energy: -0.118 local terms energy: -311.133022 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1062.036008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.036008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.436008 (E_RNA) where: Base-Base interactions energy: -615.367 where: short stacking energy: -269.959 Base-Backbone interact. energy: -0.953 local terms energy: -289.115799 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -80.095 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1097.531693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.531693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.331693 (E_RNA) where: Base-Base interactions energy: -683.886 where: short stacking energy: -302.100 Base-Backbone interact. energy: 0.857 local terms energy: -281.302227 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -87.666 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1003.113860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.113860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.513860 (E_RNA) where: Base-Base interactions energy: -600.808 where: short stacking energy: -237.634 Base-Backbone interact. energy: 1.693 local terms energy: -247.399215 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. 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: -998.460083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.460083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.460083 (E_RNA) where: Base-Base interactions energy: -576.397 where: short stacking energy: -239.632 Base-Backbone interact. energy: -2.291 local terms energy: -266.772333 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -967.333580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.333580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.733580 (E_RNA) where: Base-Base interactions energy: -573.872 where: short stacking energy: -239.328 Base-Backbone interact. energy: 0.103 local terms energy: -236.964628 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -952.323609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.323609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.123609 (E_RNA) where: Base-Base interactions energy: -547.766 where: short stacking energy: -226.447 Base-Backbone interact. energy: -1.110 local terms energy: -252.247762 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -885.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.154963 (E_RNA) where: Base-Base interactions energy: -516.732 where: short stacking energy: -208.551 Base-Backbone interact. energy: -0.118 local terms energy: -214.304854 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -858.440940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.440940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440940 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -204.070 Base-Backbone interact. energy: -0.486 local terms energy: -226.669224 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -827.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.216759 (E_RNA) where: Base-Base interactions energy: -475.286 where: short stacking energy: -184.272 Base-Backbone interact. energy: -2.666 local terms energy: -194.264978 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1155.513017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.513017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.113017 (E_RNA) where: Base-Base interactions energy: -715.762 where: short stacking energy: -297.859 Base-Backbone interact. energy: -0.277 local terms energy: -299.073881 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -86.723 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1105.461458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.461458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.661458 (E_RNA) where: Base-Base interactions energy: -669.662 where: short stacking energy: -276.655 Base-Backbone interact. energy: -0.133 local terms energy: -298.865838 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -88.128 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1038.336532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.336532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.736532 (E_RNA) where: Base-Base interactions energy: -606.619 where: short stacking energy: -263.876 Base-Backbone interact. energy: 0.568 local terms energy: -275.685313 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -76.050 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1003.681340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.681340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.081340 (E_RNA) where: Base-Base interactions energy: -595.699 where: short stacking energy: -259.206 Base-Backbone interact. energy: -0.288 local terms energy: -251.094112 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: -156.600 (S_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: 289 Temperature: 1.100000 Total energy: -995.852305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.852305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.852305 (E_RNA) where: Base-Base interactions energy: -593.170 where: short stacking energy: -246.027 Base-Backbone interact. energy: -1.446 local terms energy: -248.237052 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -976.436554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.436554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.036554 (E_RNA) where: Base-Base interactions energy: -571.840 where: short stacking energy: -235.072 Base-Backbone interact. energy: 1.543 local terms energy: -247.739217 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -888.168120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.168120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.968120 (E_RNA) where: Base-Base interactions energy: -502.296 where: short stacking energy: -194.645 Base-Backbone interact. energy: -0.773 local terms energy: -233.899453 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -886.555237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.555237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.155237 (E_RNA) where: Base-Base interactions energy: -498.079 where: short stacking energy: -193.936 Base-Backbone interact. energy: -1.110 local terms energy: -228.965819 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -870.970794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.970794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.770794 (E_RNA) where: Base-Base interactions energy: -500.480 where: short stacking energy: -196.571 Base-Backbone interact. energy: -0.213 local terms energy: -219.078415 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -832.350019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.350019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.950019 (E_RNA) where: Base-Base interactions energy: -468.380 where: short stacking energy: -170.234 Base-Backbone interact. energy: -1.512 local terms energy: -204.057938 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1162.444538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.444538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.244538 (E_RNA) where: Base-Base interactions energy: -717.895 where: short stacking energy: -294.879 Base-Backbone interact. energy: -0.811 local terms energy: -301.537977 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -90.233 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1126.301782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.301782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.501782 (E_RNA) where: Base-Base interactions energy: -681.743 where: short stacking energy: -279.991 Base-Backbone interact. energy: -0.008 local terms energy: -307.750328 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1027.548393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.548393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.548393 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -257.289 Base-Backbone interact. energy: -0.863 local terms energy: -271.641481 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. 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: -1005.718459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.718459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.918459 (E_RNA) where: Base-Base interactions energy: -583.841 where: short stacking energy: -242.786 Base-Backbone interact. energy: -1.062 local terms energy: -266.015781 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1010.215916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.215916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.815916 (E_RNA) where: Base-Base interactions energy: -604.765 where: short stacking energy: -241.985 Base-Backbone interact. energy: 4.268 local terms energy: -251.319223 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: -158.400 (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: 290 Temperature: 1.150000 Total energy: -944.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.322876 (E_RNA) where: Base-Base interactions energy: -544.821 where: short stacking energy: -224.973 Base-Backbone interact. energy: -0.553 local terms energy: -243.948708 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -940.477838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.477838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.877838 (E_RNA) where: Base-Base interactions energy: -546.344 where: short stacking energy: -232.586 Base-Backbone interact. energy: 4.951 local terms energy: -242.484658 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -859.353923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.353923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.953923 (E_RNA) where: Base-Base interactions energy: -477.963 where: short stacking energy: -184.567 Base-Backbone interact. energy: -0.955 local terms energy: -222.035438 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -843.430180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.430180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.630180 (E_RNA) where: Base-Base interactions energy: -478.117 where: short stacking energy: -191.921 Base-Backbone interact. energy: -1.607 local terms energy: -208.906589 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -821.216968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.216968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.416968 (E_RNA) where: Base-Base interactions energy: -481.128 where: short stacking energy: -184.513 Base-Backbone interact. energy: 2.702 local terms energy: -187.990774 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1155.052563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.052563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.452563 (E_RNA) where: Base-Base interactions energy: -701.919 where: short stacking energy: -303.503 Base-Backbone interact. energy: -1.312 local terms energy: -313.221055 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1117.702609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.702609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.902609 (E_RNA) where: Base-Base interactions energy: -673.727 where: short stacking energy: -286.686 Base-Backbone interact. energy: -0.469 local terms energy: -306.706702 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1041.881062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.881062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.281062 (E_RNA) where: Base-Base interactions energy: -597.580 where: short stacking energy: -257.583 Base-Backbone interact. energy: -0.487 local terms energy: -287.214507 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -992.707817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.707817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.907817 (E_RNA) where: Base-Base interactions energy: -578.186 where: short stacking energy: -235.274 Base-Backbone interact. energy: 0.163 local terms energy: -259.884567 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -989.739921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.739921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.139921 (E_RNA) where: Base-Base interactions energy: -572.266 where: short stacking energy: -250.997 Base-Backbone interact. energy: 2.088 local terms energy: -262.961869 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -950.244086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.244086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.644086 (E_RNA) where: Base-Base interactions energy: -544.025 where: short stacking energy: -236.524 Base-Backbone interact. energy: -1.505 local terms energy: -248.113791 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -936.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.962165 (E_RNA) where: Base-Base interactions energy: -548.154 where: short stacking energy: -219.186 Base-Backbone interact. energy: -0.437 local terms energy: -235.370998 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: -153.000 (S_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: 291 Temperature: 1.250000 Total energy: -884.337389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.337389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.137389 (E_RNA) where: Base-Base interactions energy: -497.099 where: short stacking energy: -188.944 Base-Backbone interact. energy: -0.838 local terms energy: -235.200360 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -870.518353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.518353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.718353 (E_RNA) where: Base-Base interactions energy: -499.194 where: short stacking energy: -190.111 Base-Backbone interact. energy: -1.590 local terms energy: -223.934250 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -811.129845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.129845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.529845 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -185.797 Base-Backbone interact. energy: -0.724 local terms energy: -199.754632 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1173.817991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.817991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.617991 (E_RNA) where: Base-Base interactions energy: -726.596 where: short stacking energy: -309.546 Base-Backbone interact. energy: -0.586 local terms energy: -304.435487 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -89.485 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1126.056081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.056081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.256081 (E_RNA) where: Base-Base interactions energy: -691.658 where: short stacking energy: -295.786 Base-Backbone interact. energy: -0.394 local terms energy: -297.204504 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1046.133037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.733037 (E_RNA) where: Base-Base interactions energy: -606.134 where: short stacking energy: -257.042 Base-Backbone interact. energy: -0.605 local terms energy: -280.993213 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -986.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.584812 (E_RNA) where: Base-Base interactions energy: -570.460 where: short stacking energy: -258.356 Base-Backbone interact. energy: -1.814 local terms energy: -256.310706 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1023.429001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.429001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.629001 (E_RNA) where: Base-Base interactions energy: -609.725 where: short stacking energy: -247.668 Base-Backbone interact. energy: 0.987 local terms energy: -259.891735 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: -154.800 (S_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: 292 Temperature: 1.150000 Total energy: -940.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.958360 (E_RNA) where: Base-Base interactions energy: -531.361 where: short stacking energy: -228.741 Base-Backbone interact. energy: -0.300 local terms energy: -254.297487 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -944.977392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.977392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.177392 (E_RNA) where: Base-Base interactions energy: -548.437 where: short stacking energy: -219.782 Base-Backbone interact. energy: 0.127 local terms energy: -241.867313 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -890.309809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.309809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.709809 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -195.654 Base-Backbone interact. energy: -0.505 local terms energy: -248.851734 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -896.883320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.883320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.283320 (E_RNA) where: Base-Base interactions energy: -512.867 where: short stacking energy: -206.164 Base-Backbone interact. energy: -1.103 local terms energy: -226.313303 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -846.280588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.280588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.480588 (E_RNA) where: Base-Base interactions energy: -493.172 where: short stacking energy: -182.650 Base-Backbone interact. energy: 5.048 local terms energy: -203.356494 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1165.285009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.285009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.085009 (E_RNA) where: Base-Base interactions energy: -717.253 where: short stacking energy: -312.992 Base-Backbone interact. energy: -2.101 local terms energy: -303.730889 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -89.498 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1119.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.284915 (E_RNA) where: Base-Base interactions energy: -685.201 where: short stacking energy: -298.815 Base-Backbone interact. energy: -1.373 local terms energy: -295.710706 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -89.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1044.184012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.184012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.584012 (E_RNA) where: Base-Base interactions energy: -598.319 where: short stacking energy: -259.504 Base-Backbone interact. energy: 0.391 local terms energy: -289.655932 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -83.665 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1023.434920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.434920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.834920 (E_RNA) where: Base-Base interactions energy: -614.133 where: short stacking energy: -265.388 Base-Backbone interact. energy: 1.007 local terms energy: -253.709451 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -953.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.213687 (E_RNA) where: Base-Base interactions energy: -550.609 where: short stacking energy: -227.638 Base-Backbone interact. energy: -0.966 local terms energy: -245.638582 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -962.309496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.309496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.509496 (E_RNA) where: Base-Base interactions energy: -551.274 where: short stacking energy: -227.486 Base-Backbone interact. energy: -0.300 local terms energy: -255.935162 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -890.848176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.848176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.848176 (E_RNA) where: Base-Base interactions energy: -504.630 where: short stacking energy: -212.877 Base-Backbone interact. energy: -0.229 local terms energy: -232.989413 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: -153.000 (S_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: 293 Temperature: 1.250000 Total energy: -875.212940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.212940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.012940 (E_RNA) where: Base-Base interactions energy: -499.724 where: short stacking energy: -195.232 Base-Backbone interact. energy: -0.266 local terms energy: -224.022317 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -870.495502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.495502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.695502 (E_RNA) where: Base-Base interactions energy: -491.891 where: short stacking energy: -198.288 Base-Backbone interact. energy: 1.026 local terms energy: -224.829797 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -844.988516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.988516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.988516 (E_RNA) where: Base-Base interactions energy: -487.804 where: short stacking energy: -188.575 Base-Backbone interact. energy: 0.905 local terms energy: -205.089408 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1148.862149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.862149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.662149 (E_RNA) where: Base-Base interactions energy: -693.068 where: short stacking energy: -296.820 Base-Backbone interact. energy: -1.538 local terms energy: -312.056199 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1117.757875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.757875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.757875 (E_RNA) where: Base-Base interactions energy: -686.660 where: short stacking energy: -289.505 Base-Backbone interact. energy: -0.819 local terms energy: -295.279066 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1032.178038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.178038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.578038 (E_RNA) where: Base-Base interactions energy: -611.394 where: short stacking energy: -262.172 Base-Backbone interact. energy: -1.030 local terms energy: -263.153524 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1017.366794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.366794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.566794 (E_RNA) where: Base-Base interactions energy: -609.372 where: short stacking energy: -233.928 Base-Backbone interact. energy: -1.772 local terms energy: -251.422683 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -968.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.356288 (E_RNA) where: Base-Base interactions energy: -572.924 where: short stacking energy: -248.602 Base-Backbone interact. energy: -0.130 local terms energy: -240.302130 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -936.534446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.534446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.134446 (E_RNA) where: Base-Base interactions energy: -535.832 where: short stacking energy: -206.165 Base-Backbone interact. energy: -0.425 local terms energy: -241.877946 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -873.294314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.294314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.694314 (E_RNA) where: Base-Base interactions energy: -504.906 where: short stacking energy: -184.318 Base-Backbone interact. energy: 0.514 local terms energy: -212.301546 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -865.414148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.414148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.414148 (E_RNA) where: Base-Base interactions energy: -488.012 where: short stacking energy: -190.345 Base-Backbone interact. energy: 1.359 local terms energy: -225.761540 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -856.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.831072 (E_RNA) where: Base-Base interactions energy: -480.090 where: short stacking energy: -197.464 Base-Backbone interact. energy: 0.604 local terms energy: -224.345614 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -828.323798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.323798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.123798 (E_RNA) where: Base-Base interactions energy: -483.901 where: short stacking energy: -192.434 Base-Backbone interact. energy: -0.088 local terms energy: -193.134750 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1164.662260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.662260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.062260 (E_RNA) where: Base-Base interactions energy: -722.804 where: short stacking energy: -303.541 Base-Backbone interact. energy: 0.766 local terms energy: -304.024732 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1110.706192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.706192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.106192 (E_RNA) where: Base-Base interactions energy: -671.206 where: short stacking energy: -267.835 Base-Backbone interact. energy: -2.045 local terms energy: -280.855882 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1102.055579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.055579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.255579 (E_RNA) where: Base-Base interactions energy: -681.846 where: short stacking energy: -277.321 Base-Backbone interact. energy: 1.785 local terms energy: -285.194561 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1027.957822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.957822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.157822 (E_RNA) where: Base-Base interactions energy: -605.556 where: short stacking energy: -251.723 Base-Backbone interact. energy: 0.688 local terms energy: -268.289462 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -995.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.366505 (E_RNA) where: Base-Base interactions energy: -572.248 where: short stacking energy: -248.797 Base-Backbone interact. energy: -0.398 local terms energy: -264.720565 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -906.769883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.769883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.169883 (E_RNA) where: Base-Base interactions energy: -512.255 where: short stacking energy: -191.660 Base-Backbone interact. energy: -1.338 local terms energy: -236.577360 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -911.134150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.134150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.334150 (E_RNA) where: Base-Base interactions energy: -532.739 where: short stacking energy: -215.811 Base-Backbone interact. energy: -0.478 local terms energy: -223.116750 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -873.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.525267 (E_RNA) where: Base-Base interactions energy: -500.480 where: short stacking energy: -194.903 Base-Backbone interact. energy: -1.600 local terms energy: -214.445081 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -870.859584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.859584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.259584 (E_RNA) where: Base-Base interactions energy: -499.288 where: short stacking energy: -191.530 Base-Backbone interact. energy: -0.226 local terms energy: -214.745252 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -822.109738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.109738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.309738 (E_RNA) where: Base-Base interactions energy: -451.702 where: short stacking energy: -168.839 Base-Backbone interact. energy: -1.161 local terms energy: -214.446914 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1148.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.188000 (E_RNA) where: Base-Base interactions energy: -685.424 where: short stacking energy: -284.004 Base-Backbone interact. energy: -1.766 local terms energy: -302.997226 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1148.665856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.665856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.465856 (E_RNA) where: Base-Base interactions energy: -695.589 where: short stacking energy: -288.607 Base-Backbone interact. energy: -0.664 local terms energy: -310.213786 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -90.447 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1111.973387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.973387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.973387 (E_RNA) where: Base-Base interactions energy: -683.610 where: short stacking energy: -286.654 Base-Backbone interact. energy: -2.014 local terms energy: -291.349675 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -89.783 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1039.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.628101 (E_RNA) where: Base-Base interactions energy: -636.723 where: short stacking energy: -262.903 Base-Backbone interact. energy: -0.468 local terms energy: -245.437627 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: -156.600 (S_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: -994.015381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.015381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.015381 (E_RNA) where: Base-Base interactions energy: -586.873 where: short stacking energy: -248.903 Base-Backbone interact. energy: 0.911 local terms energy: -255.053841 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -907.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.074258 (E_RNA) where: Base-Base interactions energy: -515.578 where: short stacking energy: -201.896 Base-Backbone interact. energy: -0.423 local terms energy: -238.072866 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -890.348428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.348428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.348428 (E_RNA) where: Base-Base interactions energy: -511.806 where: short stacking energy: -207.030 Base-Backbone interact. energy: -1.446 local terms energy: -224.096910 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -908.878350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.878350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.278350 (E_RNA) where: Base-Base interactions energy: -537.095 where: short stacking energy: -216.507 Base-Backbone interact. energy: -1.207 local terms energy: -213.976021 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -850.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.867160 (E_RNA) where: Base-Base interactions energy: -461.894 where: short stacking energy: -183.009 Base-Backbone interact. energy: 0.587 local terms energy: -234.560330 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -844.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.743546 (E_RNA) where: Base-Base interactions energy: -488.864 where: short stacking energy: -181.205 Base-Backbone interact. energy: 4.611 local terms energy: -205.490649 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1130.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.699341 (E_RNA) where: Base-Base interactions energy: -670.079 where: short stacking energy: -279.265 Base-Backbone interact. energy: -1.172 local terms energy: -300.448311 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1134.151264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.151264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.751264 (E_RNA) where: Base-Base interactions energy: -703.402 where: short stacking energy: -302.381 Base-Backbone interact. energy: -0.099 local terms energy: -290.250278 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -89.729 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1107.141237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.141237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.141237 (E_RNA) where: Base-Base interactions energy: -672.064 where: short stacking energy: -286.122 Base-Backbone interact. energy: -0.815 local terms energy: -299.263031 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -86.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1041.885098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.085098 (E_RNA) where: Base-Base interactions energy: -635.227 where: short stacking energy: -252.393 Base-Backbone interact. energy: -1.057 local terms energy: -250.800454 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -983.991311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.991311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.391311 (E_RNA) where: Base-Base interactions energy: -574.129 where: short stacking energy: -237.104 Base-Backbone interact. energy: 0.683 local terms energy: -253.945087 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -954.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.609743 (E_RNA) where: Base-Base interactions energy: -573.675 where: short stacking energy: -226.649 Base-Backbone interact. energy: -1.101 local terms energy: -224.833290 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -894.576150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.576150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.776150 (E_RNA) where: Base-Base interactions energy: -507.943 where: short stacking energy: -204.719 Base-Backbone interact. energy: 0.417 local terms energy: -232.250579 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -865.292483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.292483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.292483 (E_RNA) where: Base-Base interactions energy: -509.286 where: short stacking energy: -195.081 Base-Backbone interact. energy: 0.033 local terms energy: -203.039772 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -885.897002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.897002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.497002 (E_RNA) where: Base-Base interactions energy: -504.001 where: short stacking energy: -198.847 Base-Backbone interact. energy: 1.447 local terms energy: -224.942502 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -833.670564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.670564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.070564 (E_RNA) where: Base-Base interactions energy: -453.171 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.944 local terms energy: -222.954991 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1134.896990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.896990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.696990 (E_RNA) where: Base-Base interactions energy: -685.867 where: short stacking energy: -300.422 Base-Backbone interact. energy: -0.194 local terms energy: -306.635581 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -92.639 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1088.000218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.200218 (E_RNA) where: Base-Base interactions energy: -651.979 where: short stacking energy: -273.680 Base-Backbone interact. energy: 1.521 local terms energy: -282.741315 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -83.578 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1056.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.777338 (E_RNA) where: Base-Base interactions energy: -622.318 where: short stacking energy: -276.765 Base-Backbone interact. energy: -0.369 local terms energy: -279.090603 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: -154.800 (S_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: 298 Temperature: 1.050000 Total energy: -1059.943792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.943792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.143792 (E_RNA) where: Base-Base interactions energy: -641.295 where: short stacking energy: -270.207 Base-Backbone interact. energy: -0.596 local terms energy: -281.252472 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -991.669230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.669230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.269230 (E_RNA) where: Base-Base interactions energy: -573.425 where: short stacking energy: -238.303 Base-Backbone interact. energy: 0.116 local terms energy: -259.960694 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -946.709894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.709894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.709894 (E_RNA) where: Base-Base interactions energy: -559.854 where: short stacking energy: -236.006 Base-Backbone interact. energy: 5.392 local terms energy: -239.248375 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -911.055157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.055157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.255157 (E_RNA) where: Base-Base interactions energy: -515.975 where: short stacking energy: -208.725 Base-Backbone interact. energy: -0.647 local terms energy: -239.633472 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -868.935056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.935056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.335056 (E_RNA) where: Base-Base interactions energy: -515.360 where: short stacking energy: -216.062 Base-Backbone interact. energy: -0.869 local terms energy: -196.105864 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -877.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.015405 (E_RNA) where: Base-Base interactions energy: -503.011 where: short stacking energy: -202.935 Base-Backbone interact. energy: 0.032 local terms energy: -218.036273 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -842.410556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.410556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.410556 (E_RNA) where: Base-Base interactions energy: -476.380 where: short stacking energy: -189.782 Base-Backbone interact. energy: -1.105 local terms energy: -211.925924 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1150.583109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.583109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.383109 (E_RNA) where: Base-Base interactions energy: -698.025 where: short stacking energy: -308.187 Base-Backbone interact. energy: -0.997 local terms energy: -309.360977 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -94.065 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1069.850372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.850372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.250372 (E_RNA) where: Base-Base interactions energy: -641.108 where: short stacking energy: -276.202 Base-Backbone interact. energy: -0.299 local terms energy: -271.843994 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1042.503313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.503313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.303313 (E_RNA) where: Base-Base interactions energy: -627.122 where: short stacking energy: -268.760 Base-Backbone interact. energy: -0.082 local terms energy: -264.098959 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1078.653594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.653594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.653594 (E_RNA) where: Base-Base interactions energy: -667.080 where: short stacking energy: -287.192 Base-Backbone interact. energy: -0.854 local terms energy: -275.720258 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -996.373292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.373292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.973292 (E_RNA) where: Base-Base interactions energy: -573.850 where: short stacking energy: -247.376 Base-Backbone interact. energy: 0.273 local terms energy: -264.396371 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -923.771685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.771685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.771685 (E_RNA) where: Base-Base interactions energy: -532.809 where: short stacking energy: -209.433 Base-Backbone interact. energy: 0.356 local terms energy: -238.319412 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -953.362720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.362720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.562720 (E_RNA) where: Base-Base interactions energy: -566.458 where: short stacking energy: -221.419 Base-Backbone interact. energy: -1.374 local terms energy: -230.730677 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -879.845757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.845757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.845757 (E_RNA) where: Base-Base interactions energy: -509.433 where: short stacking energy: -198.792 Base-Backbone interact. energy: -0.983 local terms energy: -216.429885 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -864.393392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.393392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.993392 (E_RNA) where: Base-Base interactions energy: -499.948 where: short stacking energy: -202.717 Base-Backbone interact. energy: -0.689 local terms energy: -205.355926 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -849.987503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.987503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.587503 (E_RNA) where: Base-Base interactions energy: -475.131 where: short stacking energy: -189.914 Base-Backbone interact. energy: -2.108 local terms energy: -214.348359 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1143.447126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.447126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.047126 (E_RNA) where: Base-Base interactions energy: -697.043 where: short stacking energy: -313.808 Base-Backbone interact. energy: -0.293 local terms energy: -305.711635 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1087.782658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.782658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.182658 (E_RNA) where: Base-Base interactions energy: -645.973 where: short stacking energy: -267.294 Base-Backbone interact. energy: -1.140 local terms energy: -284.069763 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -73.528 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1077.234963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.234963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.434963 (E_RNA) where: Base-Base interactions energy: -647.288 where: short stacking energy: -277.914 Base-Backbone interact. energy: -1.161 local terms energy: -291.985938 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -81.376 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1038.101905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.101905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.101905 (E_RNA) where: Base-Base interactions energy: -596.962 where: short stacking energy: -243.378 Base-Backbone interact. energy: -1.585 local terms energy: -286.554921 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -963.743610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.743610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.343610 (E_RNA) where: Base-Base interactions energy: -558.600 where: short stacking energy: -235.779 Base-Backbone interact. energy: 0.508 local terms energy: -247.251366 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: -158.400 (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: 300 Temperature: 1.150000 Total energy: -928.865366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.865366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.865366 (E_RNA) where: Base-Base interactions energy: -530.548 where: short stacking energy: -221.543 Base-Backbone interact. energy: -0.007 local terms energy: -245.310653 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -954.081542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.081542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.681542 (E_RNA) where: Base-Base interactions energy: -568.580 where: short stacking energy: -224.897 Base-Backbone interact. energy: -1.141 local terms energy: -225.960283 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -843.195429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.195429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.795429 (E_RNA) where: Base-Base interactions energy: -468.590 where: short stacking energy: -193.431 Base-Backbone interact. energy: -1.155 local terms energy: -215.050623 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -847.440640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.440640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.640640 (E_RNA) where: Base-Base interactions energy: -502.345 where: short stacking energy: -202.814 Base-Backbone interact. energy: -0.874 local terms energy: -189.421517 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -824.930993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.930993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.930993 (E_RNA) where: Base-Base interactions energy: -465.313 where: short stacking energy: -172.893 Base-Backbone interact. energy: -1.031 local terms energy: -205.586596 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1150.651012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.651012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.451012 (E_RNA) where: Base-Base interactions energy: -696.780 where: short stacking energy: -304.836 Base-Backbone interact. energy: -0.031 local terms energy: -311.639558 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1079.246897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.246897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.846897 (E_RNA) where: Base-Base interactions energy: -640.028 where: short stacking energy: -271.984 Base-Backbone interact. energy: -0.396 local terms energy: -280.422989 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1077.943648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.943648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.943648 (E_RNA) where: Base-Base interactions energy: -664.829 where: short stacking energy: -276.089 Base-Backbone interact. energy: 0.341 local terms energy: -278.455488 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1048.457672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.457672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.657672 (E_RNA) where: Base-Base interactions energy: -614.931 where: short stacking energy: -268.377 Base-Backbone interact. energy: -0.227 local terms energy: -278.499988 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -967.990451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.990451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.390451 (E_RNA) where: Base-Base interactions energy: -562.295 where: short stacking energy: -217.000 Base-Backbone interact. energy: -1.809 local terms energy: -247.286090 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -961.267425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.267425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.867425 (E_RNA) where: Base-Base interactions energy: -562.388 where: short stacking energy: -221.240 Base-Backbone interact. energy: -0.495 local terms energy: -239.984436 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -924.602168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.602168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.202168 (E_RNA) where: Base-Base interactions energy: -523.084 where: short stacking energy: -222.980 Base-Backbone interact. energy: 0.253 local terms energy: -243.371529 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -62.373 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -875.687196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.687196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.687196 (E_RNA) where: Base-Base interactions energy: -502.663 where: short stacking energy: -205.396 Base-Backbone interact. energy: -1.559 local terms energy: -218.465002 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -829.951308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.951308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.151308 (E_RNA) where: Base-Base interactions energy: -471.041 where: short stacking energy: -183.151 Base-Backbone interact. energy: 0.460 local terms energy: -204.569560 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -841.918973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.918973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.718973 (E_RNA) where: Base-Base interactions energy: -477.658 where: short stacking energy: -189.467 Base-Backbone interact. energy: 1.235 local terms energy: -214.296673 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1141.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.506086 (E_RNA) where: Base-Base interactions energy: -702.962 where: short stacking energy: -286.131 Base-Backbone interact. energy: -0.497 local terms energy: -296.046805 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1057.560335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.560335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.760335 (E_RNA) where: Base-Base interactions energy: -629.002 where: short stacking energy: -261.271 Base-Backbone interact. energy: -0.515 local terms energy: -273.242582 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1049.560217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.560217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.960217 (E_RNA) where: Base-Base interactions energy: -608.209 where: short stacking energy: -258.261 Base-Backbone interact. energy: -0.790 local terms energy: -283.961792 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1029.317815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.317815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.517815 (E_RNA) where: Base-Base interactions energy: -610.130 where: short stacking energy: -252.296 Base-Backbone interact. energy: 2.329 local terms energy: -284.716680 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -78.766 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -984.546982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.546982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.946982 (E_RNA) where: Base-Base interactions energy: -585.462 where: short stacking energy: -242.361 Base-Backbone interact. energy: -1.089 local terms energy: -241.396004 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -945.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.811512 (E_RNA) where: Base-Base interactions energy: -550.355 where: short stacking energy: -233.814 Base-Backbone interact. energy: 1.319 local terms energy: -248.775141 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -61.790 Dist. restrs. and SS energy: -147.600 (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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -888.903630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.903630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.103630 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -210.112 Base-Backbone interact. energy: -1.722 local terms energy: -223.840062 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -949.360723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.360723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.360723 (E_RNA) where: Base-Base interactions energy: -549.205 where: short stacking energy: -239.152 Base-Backbone interact. energy: 0.209 local terms energy: -247.365524 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -884.678391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.078391 (E_RNA) where: Base-Base interactions energy: -511.948 where: short stacking energy: -214.071 Base-Backbone interact. energy: -1.157 local terms energy: -214.973637 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -810.434019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.634019 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -164.262 Base-Backbone interact. energy: -1.615 local terms energy: -213.138962 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1151.954909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.954909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.754909 (E_RNA) where: Base-Base interactions energy: -699.651 where: short stacking energy: -307.147 Base-Backbone interact. energy: -1.170 local terms energy: -308.933388 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1080.039413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.039413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.639413 (E_RNA) where: Base-Base interactions energy: -623.302 where: short stacking energy: -267.185 Base-Backbone interact. energy: -0.148 local terms energy: -298.189488 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: -158.400 (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: 303 Temperature: 1.000000 Total energy: -1017.878900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.878900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.478900 (E_RNA) where: Base-Base interactions energy: -599.346 where: short stacking energy: -251.829 Base-Backbone interact. energy: 0.110 local terms energy: -260.243729 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1054.296635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.296635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.496635 (E_RNA) where: Base-Base interactions energy: -634.476 where: short stacking energy: -286.470 Base-Backbone interact. energy: -0.722 local terms energy: -282.298229 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1017.366104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.366104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.766104 (E_RNA) where: Base-Base interactions energy: -610.116 where: short stacking energy: -251.704 Base-Backbone interact. energy: -0.897 local terms energy: -249.752372 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -892.994907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.994907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.794907 (E_RNA) where: Base-Base interactions energy: -522.458 where: short stacking energy: -213.864 Base-Backbone interact. energy: -0.359 local terms energy: -218.977416 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -938.532301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.532301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.132301 (E_RNA) where: Base-Base interactions energy: -549.834 where: short stacking energy: -231.487 Base-Backbone interact. energy: 0.667 local terms energy: -230.966011 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -158.400 (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: 303 Temperature: 1.250000 Total energy: -890.218572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.218572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.818572 (E_RNA) where: Base-Base interactions energy: -515.125 where: short stacking energy: -214.081 Base-Backbone interact. energy: -2.022 local terms energy: -214.672203 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: -158.400 (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: 303 Temperature: 1.300000 Total energy: -856.243732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.243732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.043732 (E_RNA) where: Base-Base interactions energy: -492.922 where: short stacking energy: -204.543 Base-Backbone interact. energy: -1.021 local terms energy: -211.100836 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -810.714355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.714355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.114355 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -183.621 Base-Backbone interact. energy: -1.394 local terms energy: -202.307427 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1106.253988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.253988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.653988 (E_RNA) where: Base-Base interactions energy: -660.559 where: short stacking energy: -296.461 Base-Backbone interact. energy: 0.112 local terms energy: -289.206935 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1137.106152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.906152 (E_RNA) where: Base-Base interactions energy: -684.651 where: short stacking energy: -300.950 Base-Backbone interact. energy: -0.191 local terms energy: -310.064210 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -67.042 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -87.298 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1066.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.522661 (E_RNA) where: Base-Base interactions energy: -628.667 where: short stacking energy: -275.973 Base-Backbone interact. energy: -0.398 local terms energy: -279.457407 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1066.312763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.312763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.112763 (E_RNA) where: Base-Base interactions energy: -670.082 where: short stacking energy: -281.962 Base-Backbone interact. energy: -0.208 local terms energy: -262.822913 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: -133.200 (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: 304 Temperature: 1.100000 Total energy: -999.333404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.333404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.933404 (E_RNA) where: Base-Base interactions energy: -584.889 where: short stacking energy: -219.921 Base-Backbone interact. energy: 0.013 local terms energy: -256.057399 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -922.133167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.133167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.533167 (E_RNA) where: Base-Base interactions energy: -531.489 where: short stacking energy: -218.770 Base-Backbone interact. energy: -0.469 local terms energy: -233.575988 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -931.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.101854 (E_RNA) where: Base-Base interactions energy: -526.335 where: short stacking energy: -217.211 Base-Backbone interact. energy: -1.994 local terms energy: -248.772340 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -886.357443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.357443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.557443 (E_RNA) where: Base-Base interactions energy: -496.544 where: short stacking energy: -199.395 Base-Backbone interact. energy: -0.621 local terms energy: -234.393103 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -847.851311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.851311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.251311 (E_RNA) where: Base-Base interactions energy: -485.361 where: short stacking energy: -167.372 Base-Backbone interact. energy: -1.100 local terms energy: -204.790698 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -845.859385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.859385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.659385 (E_RNA) where: Base-Base interactions energy: -465.210 where: short stacking energy: -191.077 Base-Backbone interact. energy: -2.501 local terms energy: -226.948095 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: -151.200 (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: 305 Temperature: 0.900000 Total energy: -1103.322049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.322049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.922049 (E_RNA) where: Base-Base interactions energy: -651.859 where: short stacking energy: -290.545 Base-Backbone interact. energy: -0.274 local terms energy: -292.788256 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -86.498 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1113.584039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.584039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.384039 (E_RNA) where: Base-Base interactions energy: -676.066 where: short stacking energy: -289.372 Base-Backbone interact. energy: -0.242 local terms energy: -295.075647 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -86.754 Dist. restrs. and SS energy: -142.200 (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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1015.412474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.412474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.812474 (E_RNA) where: Base-Base interactions energy: -599.026 where: short stacking energy: -248.885 Base-Backbone interact. energy: -2.729 local terms energy: -257.057928 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1067.900127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.900127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.900127 (E_RNA) where: Base-Base interactions energy: -653.116 where: short stacking energy: -272.962 Base-Backbone interact. energy: -0.111 local terms energy: -279.673157 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -78.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -997.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.711564 (E_RNA) where: Base-Base interactions energy: -589.775 where: short stacking energy: -225.358 Base-Backbone interact. energy: -0.510 local terms energy: -248.426256 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -916.196256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.196256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.796256 (E_RNA) where: Base-Base interactions energy: -526.522 where: short stacking energy: -201.438 Base-Backbone interact. energy: 1.576 local terms energy: -232.849687 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -898.180156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.180156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.180156 (E_RNA) where: Base-Base interactions energy: -508.861 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.679 local terms energy: -235.640304 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -878.635498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.635498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.035498 (E_RNA) where: Base-Base interactions energy: -502.002 where: short stacking energy: -198.566 Base-Backbone interact. energy: 0.761 local terms energy: -220.794686 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -842.065770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.065770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.465770 (E_RNA) where: Base-Base interactions energy: -478.807 where: short stacking energy: -198.043 Base-Backbone interact. energy: -0.401 local terms energy: -206.257297 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -815.453931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.453931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.453931 (E_RNA) where: Base-Base interactions energy: -467.570 where: short stacking energy: -184.667 Base-Backbone interact. energy: -0.365 local terms energy: -194.519073 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1105.558766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.558766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.958766 (E_RNA) where: Base-Base interactions energy: -654.004 where: short stacking energy: -276.455 Base-Backbone interact. energy: -0.854 local terms energy: -294.100950 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -83.704 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1106.254978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.254978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.054978 (E_RNA) where: Base-Base interactions energy: -678.508 where: short stacking energy: -296.346 Base-Backbone interact. energy: -0.555 local terms energy: -284.992253 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1100.106968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.106968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.106968 (E_RNA) where: Base-Base interactions energy: -672.873 where: short stacking energy: -292.347 Base-Backbone interact. energy: -0.131 local terms energy: -292.103112 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -87.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1012.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.948383 (E_RNA) where: Base-Base interactions energy: -590.559 where: short stacking energy: -247.575 Base-Backbone interact. energy: 0.231 local terms energy: -267.620124 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -972.600628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.600628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.200628 (E_RNA) where: Base-Base interactions energy: -577.637 where: short stacking energy: -224.425 Base-Backbone interact. energy: -0.413 local terms energy: -236.151185 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -932.737187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.737187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.137187 (E_RNA) where: Base-Base interactions energy: -548.578 where: short stacking energy: -212.606 Base-Backbone interact. energy: -0.557 local terms energy: -227.002428 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -916.192076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.192076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.992076 (E_RNA) where: Base-Base interactions energy: -522.383 where: short stacking energy: -204.792 Base-Backbone interact. energy: -1.356 local terms energy: -241.252596 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -871.818574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.818574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.018574 (E_RNA) where: Base-Base interactions energy: -496.934 where: short stacking energy: -200.471 Base-Backbone interact. energy: -1.163 local terms energy: -218.921020 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -831.017004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.017004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.617004 (E_RNA) where: Base-Base interactions energy: -464.321 where: short stacking energy: -187.182 Base-Backbone interact. energy: -0.840 local terms energy: -207.455974 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -844.517744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.517744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.517744 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -191.956 Base-Backbone interact. energy: -1.391 local terms energy: -218.120137 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1106.813415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.813415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.413415 (E_RNA) where: Base-Base interactions energy: -651.673 where: short stacking energy: -289.059 Base-Backbone interact. energy: -1.083 local terms energy: -295.657422 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -78.429 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1128.039602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.039602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.839602 (E_RNA) where: Base-Base interactions energy: -683.238 where: short stacking energy: -303.298 Base-Backbone interact. energy: -0.255 local terms energy: -302.346433 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -92.931 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1106.622434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.622434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.422434 (E_RNA) where: Base-Base interactions energy: -683.463 where: short stacking energy: -290.226 Base-Backbone interact. energy: -0.355 local terms energy: -289.604597 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -85.366 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1044.645815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.645815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.045815 (E_RNA) where: Base-Base interactions energy: -608.576 where: short stacking energy: -260.059 Base-Backbone interact. energy: -0.628 local terms energy: -278.841582 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: -156.600 (S_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: 307 Temperature: 1.100000 Total energy: -979.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.410991 (E_RNA) where: Base-Base interactions energy: -571.034 where: short stacking energy: -244.095 Base-Backbone interact. energy: -0.915 local terms energy: -252.461501 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: -154.800 (S_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: 307 Temperature: 1.150000 Total energy: -930.088599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.088599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.488599 (E_RNA) where: Base-Base interactions energy: -532.302 where: short stacking energy: -213.144 Base-Backbone interact. energy: 1.058 local terms energy: -242.244791 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -883.814473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.814473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.214473 (E_RNA) where: Base-Base interactions energy: -495.400 where: short stacking energy: -189.016 Base-Backbone interact. energy: -0.601 local terms energy: -231.213879 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -890.653639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.653639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.053639 (E_RNA) where: Base-Base interactions energy: -502.811 where: short stacking energy: -198.485 Base-Backbone interact. energy: -1.082 local terms energy: -230.159865 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -848.376963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.376963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.576963 (E_RNA) where: Base-Base interactions energy: -480.726 where: short stacking energy: -185.309 Base-Backbone interact. energy: -1.340 local terms energy: -211.510852 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -825.712510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.712510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.912510 (E_RNA) where: Base-Base interactions energy: -475.600 where: short stacking energy: -168.902 Base-Backbone interact. energy: -1.338 local terms energy: -193.974691 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1146.774073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.774073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.374073 (E_RNA) where: Base-Base interactions energy: -694.955 where: short stacking energy: -304.362 Base-Backbone interact. energy: -0.711 local terms energy: -310.708274 where: bonds (distance) C4'-P energy: -59.850 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -91.529 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1113.524618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.524618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.124618 (E_RNA) where: Base-Base interactions energy: -658.356 where: short stacking energy: -288.283 Base-Backbone interact. energy: -0.394 local terms energy: -296.374560 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1103.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.869735 (E_RNA) where: Base-Base interactions energy: -669.808 where: short stacking energy: -279.941 Base-Backbone interact. energy: -1.060 local terms energy: -298.001158 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -84.846 Dist. restrs. and SS energy: -135.000 (S_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: 308 Temperature: 1.050000 Total energy: -1029.604610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.604610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.804610 (E_RNA) where: Base-Base interactions energy: -598.957 where: short stacking energy: -240.350 Base-Backbone interact. energy: -0.467 local terms energy: -275.380427 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -998.141332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.141332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.341332 (E_RNA) where: Base-Base interactions energy: -579.017 where: short stacking energy: -253.402 Base-Backbone interact. energy: -0.209 local terms energy: -264.115300 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: -154.800 (S_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: 308 Temperature: 1.150000 Total energy: -949.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.101945 (E_RNA) where: Base-Base interactions energy: -566.776 where: short stacking energy: -220.891 Base-Backbone interact. energy: 0.617 local terms energy: -228.943050 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -945.041246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.041246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.641246 (E_RNA) where: Base-Base interactions energy: -553.820 where: short stacking energy: -236.356 Base-Backbone interact. energy: -0.289 local terms energy: -232.531539 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: -158.400 (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: 308 Temperature: 1.250000 Total energy: -872.024197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.024197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.224197 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -205.570 Base-Backbone interact. energy: -0.119 local terms energy: -225.214832 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -843.360701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.360701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.560701 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -209.503 Base-Backbone interact. energy: -0.264 local terms energy: -191.435574 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -56.459 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -843.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.890862 (E_RNA) where: Base-Base interactions energy: -472.325 where: short stacking energy: -195.380 Base-Backbone interact. energy: -0.877 local terms energy: -211.689519 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1154.856623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.856623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.656623 (E_RNA) where: Base-Base interactions energy: -717.261 where: short stacking energy: -312.580 Base-Backbone interact. energy: -0.734 local terms energy: -294.662309 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -88.994 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1107.793745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.793745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.393745 (E_RNA) where: Base-Base interactions energy: -649.010 where: short stacking energy: -265.513 Base-Backbone interact. energy: -0.450 local terms energy: -299.934343 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -83.808 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1081.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.466769 (E_RNA) where: Base-Base interactions energy: -669.209 where: short stacking energy: -281.716 Base-Backbone interact. energy: -0.252 local terms energy: -275.005542 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: -136.800 (S_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: 309 Temperature: 1.050000 Total energy: -989.061003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.061003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.461003 (E_RNA) where: Base-Base interactions energy: -584.982 where: short stacking energy: -241.320 Base-Backbone interact. energy: -0.575 local terms energy: -246.904690 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: -156.600 (S_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: 309 Temperature: 1.100000 Total energy: -997.794348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.794348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.794348 (E_RNA) where: Base-Base interactions energy: -591.054 where: short stacking energy: -229.709 Base-Backbone interact. energy: -0.563 local terms energy: -253.177782 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -966.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.263788 (E_RNA) where: Base-Base interactions energy: -550.437 where: short stacking energy: -236.398 Base-Backbone interact. energy: -1.428 local terms energy: -258.399704 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -947.101580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.101580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.301580 (E_RNA) where: Base-Base interactions energy: -563.031 where: short stacking energy: -219.261 Base-Backbone interact. energy: 0.821 local terms energy: -230.092134 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -857.075287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.075287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.675287 (E_RNA) where: Base-Base interactions energy: -487.605 where: short stacking energy: -202.417 Base-Backbone interact. energy: -0.812 local terms energy: -210.259131 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -860.865529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.865529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.665529 (E_RNA) where: Base-Base interactions energy: -492.214 where: short stacking energy: -187.547 Base-Backbone interact. energy: -0.513 local terms energy: -216.938828 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -821.428533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.428533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.828533 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -180.018 Base-Backbone interact. energy: -1.688 local terms energy: -201.734149 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1163.891575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.891575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.691575 (E_RNA) where: Base-Base interactions energy: -702.915 where: short stacking energy: -305.888 Base-Backbone interact. energy: -0.920 local terms energy: -317.856664 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -96.270 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1095.871566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.871566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.271566 (E_RNA) where: Base-Base interactions energy: -640.393 where: short stacking energy: -271.235 Base-Backbone interact. energy: -0.330 local terms energy: -298.548678 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1086.846561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.846561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.046561 (E_RNA) where: Base-Base interactions energy: -670.641 where: short stacking energy: -275.226 Base-Backbone interact. energy: -0.492 local terms energy: -278.913546 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1016.673681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.673681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.273681 (E_RNA) where: Base-Base interactions energy: -599.254 where: short stacking energy: -260.654 Base-Backbone interact. energy: 0.639 local terms energy: -259.658928 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -994.427997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.427997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.827997 (E_RNA) where: Base-Base interactions energy: -579.634 where: short stacking energy: -234.401 Base-Backbone interact. energy: 0.248 local terms energy: -258.441832 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -958.696653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.696653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.896653 (E_RNA) where: Base-Base interactions energy: -533.892 where: short stacking energy: -218.278 Base-Backbone interact. energy: -2.491 local terms energy: -267.514422 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -917.210981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.210981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810981 (E_RNA) where: Base-Base interactions energy: -524.980 where: short stacking energy: -211.033 Base-Backbone interact. energy: -0.577 local terms energy: -233.254307 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: -158.400 (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: 310 Temperature: 1.250000 Total energy: -874.904476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.104476 (E_RNA) where: Base-Base interactions energy: -495.755 where: short stacking energy: -192.040 Base-Backbone interact. energy: -0.937 local terms energy: -223.412781 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -825.700046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.700046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.900046 (E_RNA) where: Base-Base interactions energy: -459.522 where: short stacking energy: -182.966 Base-Backbone interact. energy: -1.270 local terms energy: -210.108069 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -815.774692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.774692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.974692 (E_RNA) where: Base-Base interactions energy: -459.233 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.825 local terms energy: -200.916388 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1152.959758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.959758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.559758 (E_RNA) where: Base-Base interactions energy: -694.391 where: short stacking energy: -304.321 Base-Backbone interact. energy: -0.598 local terms energy: -317.571255 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -70.329 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -94.351 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1127.098695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.098695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.298695 (E_RNA) where: Base-Base interactions energy: -686.189 where: short stacking energy: -294.808 Base-Backbone interact. energy: -0.137 local terms energy: -303.972452 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1074.990174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.990174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.590174 (E_RNA) where: Base-Base interactions energy: -636.317 where: short stacking energy: -261.665 Base-Backbone interact. energy: -1.631 local terms energy: -278.642277 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1044.049404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.049404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.649404 (E_RNA) where: Base-Base interactions energy: -631.580 where: short stacking energy: -248.400 Base-Backbone interact. energy: 0.074 local terms energy: -254.143022 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -995.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.529048 (E_RNA) where: Base-Base interactions energy: -567.550 where: short stacking energy: -246.338 Base-Backbone interact. energy: -1.880 local terms energy: -268.099392 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -960.403044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.403044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.803044 (E_RNA) where: Base-Base interactions energy: -545.599 where: short stacking energy: -216.085 Base-Backbone interact. energy: -0.500 local terms energy: -257.703975 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -908.618559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.618559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.818559 (E_RNA) where: Base-Base interactions energy: -515.261 where: short stacking energy: -220.093 Base-Backbone interact. energy: -0.377 local terms energy: -238.180627 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -59.894 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -904.223474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.223474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.623474 (E_RNA) where: Base-Base interactions energy: -519.167 where: short stacking energy: -209.692 Base-Backbone interact. energy: -2.024 local terms energy: -226.432525 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -857.388268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.388268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.588268 (E_RNA) where: Base-Base interactions energy: -464.753 where: short stacking energy: -193.778 Base-Backbone interact. energy: -2.811 local terms energy: -235.024489 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -823.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.478086 (E_RNA) where: Base-Base interactions energy: -475.739 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.393 local terms energy: -190.346104 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1154.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.484058 (E_RNA) where: Base-Base interactions energy: -709.909 where: short stacking energy: -297.956 Base-Backbone interact. energy: -0.311 local terms energy: -307.264107 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1126.619853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.619853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.219853 (E_RNA) where: Base-Base interactions energy: -675.540 where: short stacking energy: -290.202 Base-Backbone interact. energy: -1.058 local terms energy: -309.621675 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -92.835 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1083.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.906610 (E_RNA) where: Base-Base interactions energy: -647.130 where: short stacking energy: -271.399 Base-Backbone interact. energy: -0.838 local terms energy: -280.938138 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: -154.800 (S_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: 312 Temperature: 1.050000 Total energy: -1024.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.886940 (E_RNA) where: Base-Base interactions energy: -612.462 where: short stacking energy: -242.082 Base-Backbone interact. energy: 2.311 local terms energy: -257.736024 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1030.010333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.010333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.210333 (E_RNA) where: Base-Base interactions energy: -606.062 where: short stacking energy: -263.967 Base-Backbone interact. energy: -0.350 local terms energy: -268.798701 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -937.962925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.962925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.362925 (E_RNA) where: Base-Base interactions energy: -539.239 where: short stacking energy: -220.991 Base-Backbone interact. energy: 0.430 local terms energy: -242.553722 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -930.921339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.921339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.521339 (E_RNA) where: Base-Base interactions energy: -544.108 where: short stacking energy: -214.489 Base-Backbone interact. energy: -1.330 local terms energy: -227.083851 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -895.586200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.586200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.386200 (E_RNA) where: Base-Base interactions energy: -535.801 where: short stacking energy: -231.653 Base-Backbone interact. energy: -0.353 local terms energy: -208.232078 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -841.089962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.089962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.689962 (E_RNA) where: Base-Base interactions energy: -470.562 where: short stacking energy: -174.985 Base-Backbone interact. energy: -1.045 local terms energy: -211.083584 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -812.394347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.394347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.594347 (E_RNA) where: Base-Base interactions energy: -465.685 where: short stacking energy: -179.204 Base-Backbone interact. energy: 1.870 local terms energy: -193.779084 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: -154.800 (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: 313 Temperature: 0.900000 Total energy: -1151.174025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.174025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.374025 (E_RNA) where: Base-Base interactions energy: -704.145 where: short stacking energy: -305.169 Base-Backbone interact. energy: -1.084 local terms energy: -309.145464 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -46.099 tors. eta vs tors. theta energy: -90.319 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1113.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.479239 (E_RNA) where: Base-Base interactions energy: -663.483 where: short stacking energy: -268.296 Base-Backbone interact. energy: -0.684 local terms energy: -292.311726 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1120.497393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.497393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.897393 (E_RNA) where: Base-Base interactions energy: -691.359 where: short stacking energy: -296.735 Base-Backbone interact. energy: -0.069 local terms energy: -290.470165 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -92.172 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1027.153349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.153349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.753349 (E_RNA) where: Base-Base interactions energy: -582.162 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.768 local terms energy: -285.822687 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -984.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.643258 (E_RNA) where: Base-Base interactions energy: -575.615 where: short stacking energy: -228.576 Base-Backbone interact. energy: -2.375 local terms energy: -249.653360 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -962.391940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.391940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.791940 (E_RNA) where: Base-Base interactions energy: -563.248 where: short stacking energy: -231.998 Base-Backbone interact. energy: -0.849 local terms energy: -241.695417 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -940.482662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.482662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.082662 (E_RNA) where: Base-Base interactions energy: -545.688 where: short stacking energy: -227.489 Base-Backbone interact. energy: -3.700 local terms energy: -232.695029 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -875.412767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.412767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.012767 (E_RNA) where: Base-Base interactions energy: -505.575 where: short stacking energy: -201.556 Base-Backbone interact. energy: -0.632 local terms energy: -210.805676 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -846.064821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.064821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.064821 (E_RNA) where: Base-Base interactions energy: -496.577 where: short stacking energy: -185.100 Base-Backbone interact. energy: -1.283 local terms energy: -195.205196 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -835.021160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.021160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.021160 (E_RNA) where: Base-Base interactions energy: -480.261 where: short stacking energy: -192.058 Base-Backbone interact. energy: -0.900 local terms energy: -200.859836 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1152.672778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.672778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.672778 (E_RNA) where: Base-Base interactions energy: -717.736 where: short stacking energy: -302.558 Base-Backbone interact. energy: -0.735 local terms energy: -299.201350 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -88.819 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1126.586825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.586825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.186825 (E_RNA) where: Base-Base interactions energy: -674.464 where: short stacking energy: -284.147 Base-Backbone interact. energy: -0.604 local terms energy: -293.118637 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -64.253 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -80.316 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1045.485295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.485295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.885295 (E_RNA) where: Base-Base interactions energy: -624.799 where: short stacking energy: -264.034 Base-Backbone interact. energy: -1.057 local terms energy: -263.029548 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1079.331130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.331130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.331130 (E_RNA) where: Base-Base interactions energy: -665.243 where: short stacking energy: -283.269 Base-Backbone interact. energy: -0.579 local terms energy: -278.509686 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -952.310388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.310388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.910388 (E_RNA) where: Base-Base interactions energy: -539.863 where: short stacking energy: -230.216 Base-Backbone interact. energy: -0.410 local terms energy: -253.637617 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -939.482924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.482924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.682924 (E_RNA) where: Base-Base interactions energy: -533.774 where: short stacking energy: -230.619 Base-Backbone interact. energy: -0.793 local terms energy: -250.115908 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -958.972134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.972134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.972134 (E_RNA) where: Base-Base interactions energy: -555.757 where: short stacking energy: -226.065 Base-Backbone interact. energy: -1.006 local terms energy: -249.209064 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: -153.000 (S_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: 314 Temperature: 1.250000 Total energy: -864.288809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.288809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.688809 (E_RNA) where: Base-Base interactions energy: -494.665 where: short stacking energy: -200.453 Base-Backbone interact. energy: 0.629 local terms energy: -213.652754 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -865.817963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.817963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.217963 (E_RNA) where: Base-Base interactions energy: -506.131 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.888 local terms energy: -202.199319 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -825.133761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.133761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.533761 (E_RNA) where: Base-Base interactions energy: -461.851 where: short stacking energy: -193.293 Base-Backbone interact. energy: -1.421 local terms energy: -205.261993 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1149.613166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.613166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.813166 (E_RNA) where: Base-Base interactions energy: -712.998 where: short stacking energy: -301.567 Base-Backbone interact. energy: -0.589 local terms energy: -299.225826 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1104.005103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.005103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.405103 (E_RNA) where: Base-Base interactions energy: -654.505 where: short stacking energy: -276.400 Base-Backbone interact. energy: -1.135 local terms energy: -291.765448 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -80.096 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1044.686191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.686191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.886191 (E_RNA) where: Base-Base interactions energy: -610.849 where: short stacking energy: -251.126 Base-Backbone interact. energy: -0.586 local terms energy: -278.451489 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -1085.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.720281 (E_RNA) where: Base-Base interactions energy: -670.973 where: short stacking energy: -273.351 Base-Backbone interact. energy: 0.400 local terms energy: -276.147612 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -85.827 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -963.605823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.605823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.405823 (E_RNA) where: Base-Base interactions energy: -568.107 where: short stacking energy: -226.840 Base-Backbone interact. energy: -0.789 local terms energy: -243.509983 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: -151.200 (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: 315 Temperature: 1.150000 Total energy: -982.504762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.504762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.704762 (E_RNA) where: Base-Base interactions energy: -581.792 where: short stacking energy: -240.082 Base-Backbone interact. energy: -0.940 local terms energy: -244.972716 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: -154.800 (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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -916.790955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.790955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.390955 (E_RNA) where: Base-Base interactions energy: -519.933 where: short stacking energy: -235.681 Base-Backbone interact. energy: -0.301 local terms energy: -247.156953 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -878.289894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.289894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.689894 (E_RNA) where: Base-Base interactions energy: -504.266 where: short stacking energy: -195.877 Base-Backbone interact. energy: 2.366 local terms energy: -219.790673 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -863.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.819867 (E_RNA) where: Base-Base interactions energy: -495.765 where: short stacking energy: -196.764 Base-Backbone interact. energy: -1.364 local terms energy: -213.690261 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -825.755657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.755657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.755657 (E_RNA) where: Base-Base interactions energy: -470.923 where: short stacking energy: -180.002 Base-Backbone interact. energy: -0.170 local terms energy: -201.662834 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1123.238094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.238094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.638094 (E_RNA) where: Base-Base interactions energy: -675.988 where: short stacking energy: -300.213 Base-Backbone interact. energy: -0.152 local terms energy: -290.498101 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -83.242 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1139.975187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.975187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.975187 (E_RNA) where: Base-Base interactions energy: -694.944 where: short stacking energy: -290.556 Base-Backbone interact. energy: -0.110 local terms energy: -309.922062 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -87.346 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1082.142026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.142026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.342026 (E_RNA) where: Base-Base interactions energy: -637.006 where: short stacking energy: -285.896 Base-Backbone interact. energy: -0.716 local terms energy: -307.619893 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -82.999 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1037.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.382672 (E_RNA) where: Base-Base interactions energy: -608.886 where: short stacking energy: -262.012 Base-Backbone interact. energy: -0.191 local terms energy: -270.306110 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -981.025104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.025104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.425104 (E_RNA) where: Base-Base interactions energy: -558.858 where: short stacking energy: -237.931 Base-Backbone interact. energy: -0.865 local terms energy: -264.701742 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -932.463835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.463835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.863835 (E_RNA) where: Base-Base interactions energy: -537.043 where: short stacking energy: -229.142 Base-Backbone interact. energy: 0.748 local terms energy: -239.569481 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -881.411581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.411581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.811581 (E_RNA) where: Base-Base interactions energy: -481.959 where: short stacking energy: -203.123 Base-Backbone interact. energy: -1.110 local terms energy: -241.742906 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -887.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.697215 (E_RNA) where: Base-Base interactions energy: -496.071 where: short stacking energy: -191.009 Base-Backbone interact. energy: -0.873 local terms energy: -231.753056 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: -158.400 (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: 316 Temperature: 1.300000 Total energy: -887.635977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.635977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.035977 (E_RNA) where: Base-Base interactions energy: -514.973 where: short stacking energy: -224.507 Base-Backbone interact. energy: 0.405 local terms energy: -216.468688 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -794.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.527023 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -171.891 Base-Backbone interact. energy: 4.715 local terms energy: -182.831378 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1133.907023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.907023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.507023 (E_RNA) where: Base-Base interactions energy: -663.501 where: short stacking energy: -279.673 Base-Backbone interact. energy: -1.473 local terms energy: -310.533139 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1142.430048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.430048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.630048 (E_RNA) where: Base-Base interactions energy: -702.939 where: short stacking energy: -302.852 Base-Backbone interact. energy: 0.337 local terms energy: -303.028242 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -92.456 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1067.559446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.559446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.159446 (E_RNA) where: Base-Base interactions energy: -640.039 where: short stacking energy: -279.242 Base-Backbone interact. energy: -1.290 local terms energy: -285.830343 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1027.522470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.522470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.722470 (E_RNA) where: Base-Base interactions energy: -603.568 where: short stacking energy: -258.129 Base-Backbone interact. energy: -0.352 local terms energy: -268.802204 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1012.933863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.933863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.333863 (E_RNA) where: Base-Base interactions energy: -608.671 where: short stacking energy: -246.025 Base-Backbone interact. energy: 0.040 local terms energy: -247.703105 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -944.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.897974 (E_RNA) where: Base-Base interactions energy: -539.322 where: short stacking energy: -216.163 Base-Backbone interact. energy: 0.085 local terms energy: -248.660945 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -882.108987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.108987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.308987 (E_RNA) where: Base-Base interactions energy: -500.777 where: short stacking energy: -211.941 Base-Backbone interact. energy: -1.477 local terms energy: -225.054571 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -906.961876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.961876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.361876 (E_RNA) where: Base-Base interactions energy: -509.906 where: short stacking energy: -198.944 Base-Backbone interact. energy: -1.151 local terms energy: -239.305253 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -833.831740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.831740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.031740 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -183.172 Base-Backbone interact. energy: -1.560 local terms energy: -210.882240 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -816.086293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.086293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.886293 (E_RNA) where: Base-Base interactions energy: -460.807 where: short stacking energy: -181.038 Base-Backbone interact. energy: -0.762 local terms energy: -203.317233 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1140.906986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.906986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.106986 (E_RNA) where: Base-Base interactions energy: -693.028 where: short stacking energy: -302.271 Base-Backbone interact. energy: -0.196 local terms energy: -310.883650 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -87.787 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1106.637032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.637032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.237032 (E_RNA) where: Base-Base interactions energy: -658.141 where: short stacking energy: -275.193 Base-Backbone interact. energy: -0.241 local terms energy: -289.854709 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -76.761 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1093.746083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.746083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.146083 (E_RNA) where: Base-Base interactions energy: -661.955 where: short stacking energy: -282.130 Base-Backbone interact. energy: -0.052 local terms energy: -293.139194 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1016.321803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.321803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.521803 (E_RNA) where: Base-Base interactions energy: -592.059 where: short stacking energy: -250.880 Base-Backbone interact. energy: 0.005 local terms energy: -269.467121 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1007.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.152017 (E_RNA) where: Base-Base interactions energy: -586.658 where: short stacking energy: -260.806 Base-Backbone interact. energy: -0.452 local terms energy: -262.042122 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -71.480 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -934.533637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.533637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.933637 (E_RNA) where: Base-Base interactions energy: -538.098 where: short stacking energy: -210.560 Base-Backbone interact. energy: 0.118 local terms energy: -239.953374 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: -156.600 (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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -936.686788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.686788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.686788 (E_RNA) where: Base-Base interactions energy: -554.889 where: short stacking energy: -227.233 Base-Backbone interact. energy: -0.913 local terms energy: -227.884704 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: -153.000 (S_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: 318 Temperature: 1.250000 Total energy: -887.484947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.484947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.484947 (E_RNA) where: Base-Base interactions energy: -502.002 where: short stacking energy: -187.968 Base-Backbone interact. energy: -2.978 local terms energy: -229.505537 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -834.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.383360 (E_RNA) where: Base-Base interactions energy: -461.742 where: short stacking energy: -165.756 Base-Backbone interact. energy: -1.937 local terms energy: -212.705097 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -808.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.042286 (E_RNA) where: Base-Base interactions energy: -453.807 where: short stacking energy: -177.532 Base-Backbone interact. energy: 3.281 local terms energy: -203.516330 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: -154.800 (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: 319 Temperature: 0.900000 Total energy: -1133.384804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.384804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.584804 (E_RNA) where: Base-Base interactions energy: -705.038 where: short stacking energy: -294.342 Base-Backbone interact. energy: -0.748 local terms energy: -290.799353 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -79.701 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1094.668081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.668081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.268081 (E_RNA) where: Base-Base interactions energy: -663.402 where: short stacking energy: -266.875 Base-Backbone interact. energy: -0.782 local terms energy: -272.083996 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1074.087654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.087654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.487654 (E_RNA) where: Base-Base interactions energy: -656.063 where: short stacking energy: -272.874 Base-Backbone interact. energy: -0.785 local terms energy: -278.639708 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1045.986990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.986990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.386990 (E_RNA) where: Base-Base interactions energy: -612.879 where: short stacking energy: -263.116 Base-Backbone interact. energy: -2.316 local terms energy: -274.192147 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -78.514 Dist. restrs. and SS energy: -156.600 (S_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: -988.378253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.378253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.178253 (E_RNA) where: Base-Base interactions energy: -590.179 where: short stacking energy: -233.996 Base-Backbone interact. energy: -0.825 local terms energy: -246.173952 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -951.989270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.989270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.989270 (E_RNA) where: Base-Base interactions energy: -555.149 where: short stacking energy: -223.069 Base-Backbone interact. energy: -2.006 local terms energy: -241.834710 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -916.807477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.807477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.207477 (E_RNA) where: Base-Base interactions energy: -514.224 where: short stacking energy: -204.456 Base-Backbone interact. energy: 0.255 local terms energy: -246.238420 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -866.455850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.455850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.055850 (E_RNA) where: Base-Base interactions energy: -494.612 where: short stacking energy: -194.386 Base-Backbone interact. energy: -1.199 local terms energy: -212.244902 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -853.505767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.505767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.505767 (E_RNA) where: Base-Base interactions energy: -490.179 where: short stacking energy: -188.958 Base-Backbone interact. energy: -0.591 local terms energy: -209.735536 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -808.584658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.584658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.784658 (E_RNA) where: Base-Base interactions energy: -456.749 where: short stacking energy: -174.790 Base-Backbone interact. energy: 2.650 local terms energy: -199.685652 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -154.800 (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: 320 Temperature: 0.900000 Total energy: -1124.468587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.468587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.668587 (E_RNA) where: Base-Base interactions energy: -699.890 where: short stacking energy: -284.788 Base-Backbone interact. energy: -0.796 local terms energy: -286.982317 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1091.228704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.228704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.428704 (E_RNA) where: Base-Base interactions energy: -649.053 where: short stacking energy: -268.064 Base-Backbone interact. energy: -0.370 local terms energy: -287.006489 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1095.850282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.850282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.450282 (E_RNA) where: Base-Base interactions energy: -670.983 where: short stacking energy: -297.542 Base-Backbone interact. energy: -0.329 local terms energy: -284.138316 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1046.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.551515 (E_RNA) where: Base-Base interactions energy: -627.107 where: short stacking energy: -267.484 Base-Backbone interact. energy: -0.251 local terms energy: -264.194098 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1012.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.997751 (E_RNA) where: Base-Base interactions energy: -601.737 where: short stacking energy: -248.519 Base-Backbone interact. energy: 0.663 local terms energy: -254.923390 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -996.939386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.939386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.539386 (E_RNA) where: Base-Base interactions energy: -590.325 where: short stacking energy: -244.483 Base-Backbone interact. energy: 0.266 local terms energy: -248.479616 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -875.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.356037 (E_RNA) where: Base-Base interactions energy: -498.108 where: short stacking energy: -195.225 Base-Backbone interact. energy: -1.194 local terms energy: -229.053565 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -875.865562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.865562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.465562 (E_RNA) where: Base-Base interactions energy: -499.042 where: short stacking energy: -204.937 Base-Backbone interact. energy: 0.409 local terms energy: -218.832000 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -814.797004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.797004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.797004 (E_RNA) where: Base-Base interactions energy: -468.034 where: short stacking energy: -187.263 Base-Backbone interact. energy: -2.058 local terms energy: -191.705111 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -816.438368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.438368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.438368 (E_RNA) where: Base-Base interactions energy: -466.039 where: short stacking energy: -186.820 Base-Backbone interact. energy: 0.749 local terms energy: -198.149031 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1136.293988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.293988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.493988 (E_RNA) where: Base-Base interactions energy: -696.445 where: short stacking energy: -302.578 Base-Backbone interact. energy: -0.988 local terms energy: -302.061547 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1103.578783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.578783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.378783 (E_RNA) where: Base-Base interactions energy: -682.951 where: short stacking energy: -288.998 Base-Backbone interact. energy: 0.684 local terms energy: -288.111649 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -88.022 Dist. restrs. and SS energy: -133.200 (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: 321 Temperature: 1.000000 Total energy: -1084.092688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.092688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.692688 (E_RNA) where: Base-Base interactions energy: -662.836 where: short stacking energy: -268.700 Base-Backbone interact. energy: -0.319 local terms energy: -262.537127 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1068.161297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.161297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.761297 (E_RNA) where: Base-Base interactions energy: -625.235 where: short stacking energy: -251.221 Base-Backbone interact. energy: -1.325 local terms energy: -283.201365 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -72.917 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1005.784362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.784362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.984362 (E_RNA) where: Base-Base interactions energy: -577.487 where: short stacking energy: -243.736 Base-Backbone interact. energy: 0.329 local terms energy: -273.826746 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: -154.800 (S_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: 321 Temperature: 1.150000 Total energy: -990.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.754411 (E_RNA) where: Base-Base interactions energy: -571.805 where: short stacking energy: -233.065 Base-Backbone interact. energy: 0.087 local terms energy: -266.036934 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -915.538228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.538228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.938228 (E_RNA) where: Base-Base interactions energy: -520.637 where: short stacking energy: -218.243 Base-Backbone interact. energy: 0.330 local terms energy: -238.631159 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -887.186156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.186156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386156 (E_RNA) where: Base-Base interactions energy: -502.083 where: short stacking energy: -222.363 Base-Backbone interact. energy: -0.660 local terms energy: -229.642382 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -819.868047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.868047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.268047 (E_RNA) where: Base-Base interactions energy: -467.412 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.563 local terms energy: -195.293485 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -838.275358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.275358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.075358 (E_RNA) where: Base-Base interactions energy: -458.601 where: short stacking energy: -190.925 Base-Backbone interact. energy: -1.642 local terms energy: -226.832204 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1132.026423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.026423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.226423 (E_RNA) where: Base-Base interactions energy: -687.054 where: short stacking energy: -296.670 Base-Backbone interact. energy: -0.883 local terms energy: -307.289524 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -89.531 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1096.058833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.058833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.058833 (E_RNA) where: Base-Base interactions energy: -652.199 where: short stacking energy: -285.617 Base-Backbone interact. energy: -0.219 local terms energy: -308.640646 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1050.378561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.378561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.778561 (E_RNA) where: Base-Base interactions energy: -619.600 where: short stacking energy: -266.719 Base-Backbone interact. energy: -1.447 local terms energy: -272.731201 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -72.463 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1046.541003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.541003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.141003 (E_RNA) where: Base-Base interactions energy: -616.478 where: short stacking energy: -259.702 Base-Backbone interact. energy: -0.651 local terms energy: -271.012425 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -79.766 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1000.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.504941 (E_RNA) where: Base-Base interactions energy: -596.564 where: short stacking energy: -247.385 Base-Backbone interact. energy: -0.761 local terms energy: -248.179947 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -43.537 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -939.062970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.062970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.262970 (E_RNA) where: Base-Base interactions energy: -538.017 where: short stacking energy: -226.757 Base-Backbone interact. energy: -0.099 local terms energy: -246.146962 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -901.985199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.985199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.385199 (E_RNA) where: Base-Base interactions energy: -522.753 where: short stacking energy: -227.746 Base-Backbone interact. energy: -1.639 local terms energy: -220.992865 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -878.820543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.820543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.820543 (E_RNA) where: Base-Base interactions energy: -494.794 where: short stacking energy: -214.400 Base-Backbone interact. energy: -0.746 local terms energy: -230.280829 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -830.859501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.859501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.059501 (E_RNA) where: Base-Base interactions energy: -463.315 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.919 local terms energy: -211.825748 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -862.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.810703 (E_RNA) where: Base-Base interactions energy: -493.811 where: short stacking energy: -198.012 Base-Backbone interact. energy: -0.559 local terms energy: -215.440543 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1132.156292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.156292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.156292 (E_RNA) where: Base-Base interactions energy: -694.072 where: short stacking energy: -303.783 Base-Backbone interact. energy: -0.044 local terms energy: -303.040672 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -91.878 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1103.819718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.819718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.419718 (E_RNA) where: Base-Base interactions energy: -674.070 where: short stacking energy: -285.516 Base-Backbone interact. energy: 0.239 local terms energy: -289.588481 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1052.653120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.653120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.253120 (E_RNA) where: Base-Base interactions energy: -611.904 where: short stacking energy: -265.589 Base-Backbone interact. energy: -1.893 local terms energy: -280.456828 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1042.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.306606 (E_RNA) where: Base-Base interactions energy: -612.146 where: short stacking energy: -254.209 Base-Backbone interact. energy: -1.196 local terms energy: -272.964468 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -66.798 Dist. restrs. and SS energy: -156.600 (S_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: 323 Temperature: 1.100000 Total energy: -1038.679092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.679092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.879092 (E_RNA) where: Base-Base interactions energy: -607.080 where: short stacking energy: -252.011 Base-Backbone interact. energy: 1.373 local terms energy: -278.171717 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -953.698867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.698867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.098867 (E_RNA) where: Base-Base interactions energy: -564.697 where: short stacking energy: -232.186 Base-Backbone interact. energy: 3.289 local terms energy: -235.691196 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -880.291583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.291583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.891583 (E_RNA) where: Base-Base interactions energy: -504.456 where: short stacking energy: -199.313 Base-Backbone interact. energy: 0.176 local terms energy: -217.611500 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -876.388951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.388951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.588951 (E_RNA) where: Base-Base interactions energy: -492.982 where: short stacking energy: -197.008 Base-Backbone interact. energy: -1.072 local terms energy: -227.534277 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -842.635748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.635748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.235748 (E_RNA) where: Base-Base interactions energy: -471.923 where: short stacking energy: -196.728 Base-Backbone interact. energy: 0.001 local terms energy: -212.313902 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -824.706652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.706652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.706652 (E_RNA) where: Base-Base interactions energy: -488.569 where: short stacking energy: -193.723 Base-Backbone interact. energy: 6.083 local terms energy: -189.220263 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1127.150236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.150236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.150236 (E_RNA) where: Base-Base interactions energy: -686.040 where: short stacking energy: -293.806 Base-Backbone interact. energy: 0.289 local terms energy: -306.398550 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -90.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1109.989720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.989720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.389720 (E_RNA) where: Base-Base interactions energy: -681.455 where: short stacking energy: -297.502 Base-Backbone interact. energy: -0.464 local terms energy: -289.470444 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1061.870759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.870759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.070759 (E_RNA) where: Base-Base interactions energy: -642.446 where: short stacking energy: -282.296 Base-Backbone interact. energy: -0.652 local terms energy: -263.972914 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -78.147 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1025.174700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.174700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.174700 (E_RNA) where: Base-Base interactions energy: -594.133 where: short stacking energy: -256.897 Base-Backbone interact. energy: -1.477 local terms energy: -276.564695 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -978.420233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.420233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.420233 (E_RNA) where: Base-Base interactions energy: -572.317 where: short stacking energy: -250.482 Base-Backbone interact. energy: -0.532 local terms energy: -252.571226 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -989.925621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.925621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.325621 (E_RNA) where: Base-Base interactions energy: -580.100 where: short stacking energy: -254.019 Base-Backbone interact. energy: 0.212 local terms energy: -253.438340 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: -156.600 (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: 324 Temperature: 1.200000 Total energy: -899.375058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.375058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.575058 (E_RNA) where: Base-Base interactions energy: -505.641 where: short stacking energy: -213.801 Base-Backbone interact. energy: 0.241 local terms energy: -239.174742 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -862.575254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.575254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.175254 (E_RNA) where: Base-Base interactions energy: -514.307 where: short stacking energy: -197.888 Base-Backbone interact. energy: -1.088 local terms energy: -197.780694 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -149.400 (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: 324 Temperature: 1.300000 Total energy: -840.062270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.062270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.462270 (E_RNA) where: Base-Base interactions energy: -469.441 where: short stacking energy: -195.619 Base-Backbone interact. energy: -1.429 local terms energy: -212.592486 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -820.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.382195 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -188.977 Base-Backbone interact. energy: 2.445 local terms energy: -212.487579 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -154.800 (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: 325 Temperature: 0.900000 Total energy: -1137.730543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.730543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.930543 (E_RNA) where: Base-Base interactions energy: -706.122 where: short stacking energy: -302.855 Base-Backbone interact. energy: -0.337 local terms energy: -294.471874 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1122.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.849945 (E_RNA) where: Base-Base interactions energy: -676.083 where: short stacking energy: -281.598 Base-Backbone interact. energy: -1.437 local terms energy: -308.329676 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -88.083 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1043.937992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.937992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.537992 (E_RNA) where: Base-Base interactions energy: -617.141 where: short stacking energy: -261.511 Base-Backbone interact. energy: -0.470 local terms energy: -267.927310 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1024.377199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.377199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.577199 (E_RNA) where: Base-Base interactions energy: -605.830 where: short stacking energy: -249.777 Base-Backbone interact. energy: -1.151 local terms energy: -262.596832 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -996.672602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.672602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.272602 (E_RNA) where: Base-Base interactions energy: -585.713 where: short stacking energy: -249.826 Base-Backbone interact. energy: -0.188 local terms energy: -252.371645 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: -158.400 (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: 325 Temperature: 1.150000 Total energy: -987.181162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.181162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.581162 (E_RNA) where: Base-Base interactions energy: -576.387 where: short stacking energy: -230.610 Base-Backbone interact. energy: -0.554 local terms energy: -253.639569 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: -156.600 (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: 325 Temperature: 1.200000 Total energy: -921.580440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.580440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.380440 (E_RNA) where: Base-Base interactions energy: -546.509 where: short stacking energy: -229.847 Base-Backbone interact. energy: -0.038 local terms energy: -223.833711 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -917.823987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.823987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.423987 (E_RNA) where: Base-Base interactions energy: -513.059 where: short stacking energy: -211.600 Base-Backbone interact. energy: 4.464 local terms energy: -250.828950 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: -158.400 (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: 325 Temperature: 1.300000 Total energy: -831.818826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.818826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.018826 (E_RNA) where: Base-Base interactions energy: -486.279 where: short stacking energy: -198.260 Base-Backbone interact. energy: 2.329 local terms energy: -193.068876 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -836.554070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.754070 (E_RNA) where: Base-Base interactions energy: -481.589 where: short stacking energy: -186.390 Base-Backbone interact. energy: -1.346 local terms energy: -198.819105 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1144.141567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.141567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.741567 (E_RNA) where: Base-Base interactions energy: -695.795 where: short stacking energy: -298.228 Base-Backbone interact. energy: -0.297 local terms energy: -307.649621 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -93.516 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1113.183801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.183801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.983801 (E_RNA) where: Base-Base interactions energy: -685.498 where: short stacking energy: -293.018 Base-Backbone interact. energy: -2.082 local terms energy: -292.404175 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -84.772 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1017.561980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.561980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.761980 (E_RNA) where: Base-Base interactions energy: -594.126 where: short stacking energy: -248.271 Base-Backbone interact. energy: -0.227 local terms energy: -268.409737 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -1056.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.247544 (E_RNA) where: Base-Base interactions energy: -605.282 where: short stacking energy: -278.382 Base-Backbone interact. energy: -0.309 local terms energy: -292.656626 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -85.923 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1029.337921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.337921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.937921 (E_RNA) where: Base-Base interactions energy: -612.279 where: short stacking energy: -252.185 Base-Backbone interact. energy: -1.355 local terms energy: -257.303226 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -71.825 Dist. restrs. and SS energy: -158.400 (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: 326 Temperature: 1.150000 Total energy: -970.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.550286 (E_RNA) where: Base-Base interactions energy: -553.019 where: short stacking energy: -223.562 Base-Backbone interact. energy: -0.681 local terms energy: -259.850774 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -918.467617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.467617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.067617 (E_RNA) where: Base-Base interactions energy: -530.696 where: short stacking energy: -229.928 Base-Backbone interact. energy: 1.968 local terms energy: -231.339263 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -888.405101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.405101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.405101 (E_RNA) where: Base-Base interactions energy: -487.762 where: short stacking energy: -192.278 Base-Backbone interact. energy: -0.521 local terms energy: -247.122080 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -835.283819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.283819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.883819 (E_RNA) where: Base-Base interactions energy: -482.799 where: short stacking energy: -187.871 Base-Backbone interact. energy: -1.609 local terms energy: -192.475857 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -830.323264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.323264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.523264 (E_RNA) where: Base-Base interactions energy: -463.822 where: short stacking energy: -188.037 Base-Backbone interact. energy: -0.948 local terms energy: -210.752975 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1152.372480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.372480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.772480 (E_RNA) where: Base-Base interactions energy: -707.141 where: short stacking energy: -309.945 Base-Backbone interact. energy: -0.369 local terms energy: -306.262790 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -92.605 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1108.882008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.882008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.082008 (E_RNA) where: Base-Base interactions energy: -684.151 where: short stacking energy: -291.306 Base-Backbone interact. energy: 0.650 local terms energy: -288.581104 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -83.595 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1033.589074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.589074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.989074 (E_RNA) where: Base-Base interactions energy: -608.214 where: short stacking energy: -248.981 Base-Backbone interact. energy: -2.372 local terms energy: -266.402567 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1070.162997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.162997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.162997 (E_RNA) where: Base-Base interactions energy: -628.236 where: short stacking energy: -275.714 Base-Backbone interact. energy: -1.586 local terms energy: -287.341386 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1046.751003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.751003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.151003 (E_RNA) where: Base-Base interactions energy: -625.454 where: short stacking energy: -270.267 Base-Backbone interact. energy: -0.295 local terms energy: -264.402201 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -959.860583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.860583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.860583 (E_RNA) where: Base-Base interactions energy: -576.534 where: short stacking energy: -245.765 Base-Backbone interact. energy: -0.334 local terms energy: -229.992949 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -899.630934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.630934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.030934 (E_RNA) where: Base-Base interactions energy: -514.285 where: short stacking energy: -205.117 Base-Backbone interact. energy: -0.785 local terms energy: -227.960119 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -901.981561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.981561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.181561 (E_RNA) where: Base-Base interactions energy: -501.602 where: short stacking energy: -215.084 Base-Backbone interact. energy: -0.525 local terms energy: -245.054911 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -874.848608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.848608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.048608 (E_RNA) where: Base-Base interactions energy: -509.227 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.235 local terms energy: -210.586315 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -831.497056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.497056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.697056 (E_RNA) where: Base-Base interactions energy: -457.689 where: short stacking energy: -186.494 Base-Backbone interact. energy: -1.144 local terms energy: -217.864155 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: -154.800 (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: 328 Temperature: 0.900000 Total energy: -1134.919712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.919712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.119712 (E_RNA) where: Base-Base interactions energy: -692.315 where: short stacking energy: -297.580 Base-Backbone interact. energy: -0.154 local terms energy: -305.650163 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -89.067 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1138.771757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.771757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.371757 (E_RNA) where: Base-Base interactions energy: -701.465 where: short stacking energy: -299.737 Base-Backbone interact. energy: -1.186 local terms energy: -295.720756 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1037.770372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.770372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.370372 (E_RNA) where: Base-Base interactions energy: -613.388 where: short stacking energy: -253.091 Base-Backbone interact. energy: -1.574 local terms energy: -264.407639 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1054.148383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.148383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.548383 (E_RNA) where: Base-Base interactions energy: -625.711 where: short stacking energy: -280.874 Base-Backbone interact. energy: -0.189 local terms energy: -271.648233 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: -156.600 (S_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: 328 Temperature: 1.100000 Total energy: -1020.851779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.851779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.451779 (E_RNA) where: Base-Base interactions energy: -603.664 where: short stacking energy: -245.502 Base-Backbone interact. energy: -1.755 local terms energy: -257.032599 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -72.697 Dist. restrs. and SS energy: -158.400 (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: 328 Temperature: 1.150000 Total energy: -970.672610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.672610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.272610 (E_RNA) where: Base-Base interactions energy: -568.091 where: short stacking energy: -239.691 Base-Backbone interact. energy: -0.318 local terms energy: -243.862941 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -937.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.639713 (E_RNA) where: Base-Base interactions energy: -554.193 where: short stacking energy: -231.264 Base-Backbone interact. energy: -1.511 local terms energy: -226.936163 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -867.308819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.308819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.908819 (E_RNA) where: Base-Base interactions energy: -503.204 where: short stacking energy: -200.211 Base-Backbone interact. energy: -1.546 local terms energy: -204.158308 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: -158.400 (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: 328 Temperature: 1.300000 Total energy: -856.332781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.332781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.932781 (E_RNA) where: Base-Base interactions energy: -491.974 where: short stacking energy: -204.542 Base-Backbone interact. energy: -0.960 local terms energy: -204.998758 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -841.075014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.075014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.475014 (E_RNA) where: Base-Base interactions energy: -485.332 where: short stacking energy: -186.341 Base-Backbone interact. energy: -0.696 local terms energy: -207.446199 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1130.780813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.780813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.780813 (E_RNA) where: Base-Base interactions energy: -698.400 where: short stacking energy: -298.640 Base-Backbone interact. energy: 0.895 local terms energy: -298.275698 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1132.339913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.339913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.939913 (E_RNA) where: Base-Base interactions energy: -688.589 where: short stacking energy: -291.172 Base-Backbone interact. energy: -0.720 local terms energy: -302.630955 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1056.844405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.844405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.244405 (E_RNA) where: Base-Base interactions energy: -631.774 where: short stacking energy: -242.593 Base-Backbone interact. energy: -0.990 local terms energy: -267.480620 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1057.305928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.305928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.705928 (E_RNA) where: Base-Base interactions energy: -629.090 where: short stacking energy: -279.012 Base-Backbone interact. energy: -0.042 local terms energy: -271.573846 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1015.755979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.755979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.755979 (E_RNA) where: Base-Base interactions energy: -596.784 where: short stacking energy: -246.424 Base-Backbone interact. energy: -0.244 local terms energy: -265.728236 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -68.340 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -920.065368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.065368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.465368 (E_RNA) where: Base-Base interactions energy: -521.544 where: short stacking energy: -221.234 Base-Backbone interact. energy: 0.154 local terms energy: -242.075094 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -908.615100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.615100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.015100 (E_RNA) where: Base-Base interactions energy: -519.633 where: short stacking energy: -195.675 Base-Backbone interact. energy: -0.381 local terms energy: -232.001412 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -882.951760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.951760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.351760 (E_RNA) where: Base-Base interactions energy: -504.227 where: short stacking energy: -204.032 Base-Backbone interact. energy: -1.006 local terms energy: -221.118557 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -868.706533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.706533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.306533 (E_RNA) where: Base-Base interactions energy: -489.282 where: short stacking energy: -207.905 Base-Backbone interact. energy: 1.770 local terms energy: -231.794198 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -817.617051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.617051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.017051 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.731 local terms energy: -214.371165 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1145.805799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.805799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.005799 (E_RNA) where: Base-Base interactions energy: -702.136 where: short stacking energy: -297.476 Base-Backbone interact. energy: -0.496 local terms energy: -306.373945 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1121.043036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.043036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.643036 (E_RNA) where: Base-Base interactions energy: -669.636 where: short stacking energy: -283.731 Base-Backbone interact. energy: -1.146 local terms energy: -309.861612 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: -140.400 (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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1080.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.705409 (E_RNA) where: Base-Base interactions energy: -642.899 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.108 local terms energy: -280.698028 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1044.449626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.049626 (E_RNA) where: Base-Base interactions energy: -610.368 where: short stacking energy: -256.923 Base-Backbone interact. energy: 0.739 local terms energy: -276.420938 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1008.966815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.966815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.566815 (E_RNA) where: Base-Base interactions energy: -585.121 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.259 local terms energy: -264.187305 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -158.400 (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: 330 Temperature: 1.150000 Total energy: -931.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.652352 (E_RNA) where: Base-Base interactions energy: -540.676 where: short stacking energy: -223.346 Base-Backbone interact. energy: -0.447 local terms energy: -233.529499 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -919.204616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.204616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.604616 (E_RNA) where: Base-Base interactions energy: -514.330 where: short stacking energy: -215.731 Base-Backbone interact. energy: -0.373 local terms energy: -247.900905 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -934.281807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.281807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.081807 (E_RNA) where: Base-Base interactions energy: -537.361 where: short stacking energy: -216.145 Base-Backbone interact. energy: -2.145 local terms energy: -243.576304 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -855.619969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.619969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.819969 (E_RNA) where: Base-Base interactions energy: -500.244 where: short stacking energy: -192.695 Base-Backbone interact. energy: 2.419 local terms energy: -202.994761 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -826.900740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.900740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.700740 (E_RNA) where: Base-Base interactions energy: -464.991 where: short stacking energy: -184.906 Base-Backbone interact. energy: -2.552 local terms energy: -208.157601 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1132.295684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.295684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.495684 (E_RNA) where: Base-Base interactions energy: -684.243 where: short stacking energy: -281.483 Base-Backbone interact. energy: -0.278 local terms energy: -310.975526 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1084.316023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.316023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.916023 (E_RNA) where: Base-Base interactions energy: -631.766 where: short stacking energy: -267.338 Base-Backbone interact. energy: -0.793 local terms energy: -293.356935 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1111.484700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.484700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.084700 (E_RNA) where: Base-Base interactions energy: -678.909 where: short stacking energy: -282.838 Base-Backbone interact. energy: -0.837 local terms energy: -291.338406 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1045.518194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.518194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.118194 (E_RNA) where: Base-Base interactions energy: -621.932 where: short stacking energy: -251.730 Base-Backbone interact. energy: -1.415 local terms energy: -263.771274 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -987.336977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.336977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.936977 (E_RNA) where: Base-Base interactions energy: -594.734 where: short stacking energy: -231.229 Base-Backbone interact. energy: -2.446 local terms energy: -231.756761 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: -158.400 (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: 331 Temperature: 1.150000 Total energy: -939.304012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.304012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.904012 (E_RNA) where: Base-Base interactions energy: -547.272 where: short stacking energy: -227.723 Base-Backbone interact. energy: 1.515 local terms energy: -235.146548 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -954.414894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.414894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.814894 (E_RNA) where: Base-Base interactions energy: -548.361 where: short stacking energy: -233.303 Base-Backbone interact. energy: 0.498 local terms energy: -249.952362 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -929.975344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.975344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.975344 (E_RNA) where: Base-Base interactions energy: -547.354 where: short stacking energy: -212.257 Base-Backbone interact. energy: -0.457 local terms energy: -229.164589 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -848.347729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.547729 (E_RNA) where: Base-Base interactions energy: -487.128 where: short stacking energy: -193.592 Base-Backbone interact. energy: 0.484 local terms energy: -206.904529 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -841.785183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.785183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.385183 (E_RNA) where: Base-Base interactions energy: -469.268 where: short stacking energy: -189.421 Base-Backbone interact. energy: -1.320 local terms energy: -212.796957 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1125.902730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.902730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.102730 (E_RNA) where: Base-Base interactions energy: -677.836 where: short stacking energy: -301.686 Base-Backbone interact. energy: -1.018 local terms energy: -310.248152 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1106.044789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.044789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.644789 (E_RNA) where: Base-Base interactions energy: -662.156 where: short stacking energy: -269.086 Base-Backbone interact. energy: -0.680 local terms energy: -284.807906 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -75.978 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1096.554778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.554778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.954778 (E_RNA) where: Base-Base interactions energy: -658.945 where: short stacking energy: -281.134 Base-Backbone interact. energy: -0.180 local terms energy: -298.830301 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -87.405 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1050.094409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.094409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.294409 (E_RNA) where: Base-Base interactions energy: -628.950 where: short stacking energy: -254.878 Base-Backbone interact. energy: -1.741 local terms energy: -264.603816 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -971.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.787681 (E_RNA) where: Base-Base interactions energy: -569.640 where: short stacking energy: -228.920 Base-Backbone interact. energy: -1.281 local terms energy: -241.866859 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: -158.400 (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: 332 Temperature: 1.150000 Total energy: -938.067034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.067034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.667034 (E_RNA) where: Base-Base interactions energy: -522.797 where: short stacking energy: -223.774 Base-Backbone interact. energy: -0.703 local terms energy: -256.167284 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -904.631376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.631376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.631376 (E_RNA) where: Base-Base interactions energy: -531.010 where: short stacking energy: -207.451 Base-Backbone interact. energy: 0.763 local terms energy: -221.384594 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -863.541189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.541189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.141189 (E_RNA) where: Base-Base interactions energy: -479.638 where: short stacking energy: -187.186 Base-Backbone interact. energy: -0.476 local terms energy: -225.026624 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: -158.400 (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: 332 Temperature: 1.300000 Total energy: -846.311380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.311380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.911380 (E_RNA) where: Base-Base interactions energy: -481.486 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.972 local terms energy: -214.453388 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -832.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.085476 (E_RNA) where: Base-Base interactions energy: -478.502 where: short stacking energy: -184.197 Base-Backbone interact. energy: -1.741 local terms energy: -202.842333 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1128.667864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.667864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.867864 (E_RNA) where: Base-Base interactions energy: -674.337 where: short stacking energy: -283.255 Base-Backbone interact. energy: -0.140 local terms energy: -317.391249 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1125.087467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.087467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.287467 (E_RNA) where: Base-Base interactions energy: -690.641 where: short stacking energy: -291.339 Base-Backbone interact. energy: -1.975 local terms energy: -295.671531 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1067.414461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.414461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.014461 (E_RNA) where: Base-Base interactions energy: -629.197 where: short stacking energy: -261.875 Base-Backbone interact. energy: -1.212 local terms energy: -278.605706 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1031.374265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.374265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.774265 (E_RNA) where: Base-Base interactions energy: -606.495 where: short stacking energy: -251.174 Base-Backbone interact. energy: -0.112 local terms energy: -268.168009 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: -156.600 (S_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: 333 Temperature: 1.100000 Total energy: -979.030553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.030553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.630553 (E_RNA) where: Base-Base interactions energy: -575.254 where: short stacking energy: -242.296 Base-Backbone interact. energy: -1.160 local terms energy: -244.215974 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -953.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.875644 (E_RNA) where: Base-Base interactions energy: -556.275 where: short stacking energy: -237.104 Base-Backbone interact. energy: 1.146 local terms energy: -241.746361 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -930.244474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.644474 (E_RNA) where: Base-Base interactions energy: -532.095 where: short stacking energy: -222.368 Base-Backbone interact. energy: -1.453 local terms energy: -240.096678 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -883.603768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.603768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.003768 (E_RNA) where: Base-Base interactions energy: -502.700 where: short stacking energy: -208.266 Base-Backbone interact. energy: -1.761 local terms energy: -222.543211 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -839.582128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.582128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.782128 (E_RNA) where: Base-Base interactions energy: -467.965 where: short stacking energy: -188.524 Base-Backbone interact. energy: -0.599 local terms energy: -216.218424 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -831.182926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.182926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382926 (E_RNA) where: Base-Base interactions energy: -465.639 where: short stacking energy: -186.043 Base-Backbone interact. energy: -0.870 local terms energy: -209.873385 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1134.228849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.228849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.028849 (E_RNA) where: Base-Base interactions energy: -690.262 where: short stacking energy: -279.535 Base-Backbone interact. energy: -1.085 local terms energy: -300.681588 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -81.064 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1103.991619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.991619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.791619 (E_RNA) where: Base-Base interactions energy: -689.350 where: short stacking energy: -291.529 Base-Backbone interact. energy: 0.723 local terms energy: -282.164406 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -87.203 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1076.606784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.606784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.006784 (E_RNA) where: Base-Base interactions energy: -632.628 where: short stacking energy: -272.440 Base-Backbone interact. energy: 0.736 local terms energy: -288.115051 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -62.297 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1007.486662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.486662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.886662 (E_RNA) where: Base-Base interactions energy: -581.031 where: short stacking energy: -253.420 Base-Backbone interact. energy: 0.010 local terms energy: -269.865633 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -992.110355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.110355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.310355 (E_RNA) where: Base-Base interactions energy: -554.252 where: short stacking energy: -234.116 Base-Backbone interact. energy: -0.197 local terms energy: -282.861370 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -954.482209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.682209 (E_RNA) where: Base-Base interactions energy: -553.058 where: short stacking energy: -227.793 Base-Backbone interact. energy: -0.571 local terms energy: -246.053922 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -879.816075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.816075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.016075 (E_RNA) where: Base-Base interactions energy: -506.875 where: short stacking energy: -204.653 Base-Backbone interact. energy: -1.321 local terms energy: -216.819746 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -883.584787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.584787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.984787 (E_RNA) where: Base-Base interactions energy: -506.723 where: short stacking energy: -199.914 Base-Backbone interact. energy: -0.450 local terms energy: -219.812157 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -835.472106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.472106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.072106 (E_RNA) where: Base-Base interactions energy: -470.942 where: short stacking energy: -201.225 Base-Backbone interact. energy: -1.578 local terms energy: -213.552365 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: -149.400 (S_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: -837.997825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.997825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.797825 (E_RNA) where: Base-Base interactions energy: -469.152 where: short stacking energy: -184.202 Base-Backbone interact. energy: 2.990 local terms energy: -220.635723 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1145.944253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.944253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.344253 (E_RNA) where: Base-Base interactions energy: -713.346 where: short stacking energy: -304.856 Base-Backbone interact. energy: -0.162 local terms energy: -293.836447 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1077.544760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.544760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.144760 (E_RNA) where: Base-Base interactions energy: -637.991 where: short stacking energy: -270.290 Base-Backbone interact. energy: -1.573 local terms energy: -279.580195 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -71.250 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1081.131353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.131353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.131353 (E_RNA) where: Base-Base interactions energy: -661.542 where: short stacking energy: -272.329 Base-Backbone interact. energy: -0.381 local terms energy: -284.207670 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: -135.000 (S_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: 335 Temperature: 1.050000 Total energy: -1024.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.008917 (E_RNA) where: Base-Base interactions energy: -585.417 where: short stacking energy: -253.827 Base-Backbone interact. energy: 1.714 local terms energy: -286.305806 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -76.739 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1021.375164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.375164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.775164 (E_RNA) where: Base-Base interactions energy: -595.915 where: short stacking energy: -252.195 Base-Backbone interact. energy: -2.091 local terms energy: -266.769136 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -961.266141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.266141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.666141 (E_RNA) where: Base-Base interactions energy: -557.023 where: short stacking energy: -228.229 Base-Backbone interact. energy: -0.415 local terms energy: -247.227929 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -901.272263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.272263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.672263 (E_RNA) where: Base-Base interactions energy: -507.348 where: short stacking energy: -215.400 Base-Backbone interact. energy: 0.859 local terms energy: -238.183107 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -864.354935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.354935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.754935 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -180.562 Base-Backbone interact. energy: -0.970 local terms energy: -214.927932 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -841.963439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.963439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.963439 (E_RNA) where: Base-Base interactions energy: -481.206 where: short stacking energy: -186.147 Base-Backbone interact. energy: -1.949 local terms energy: -205.807889 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -838.338386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.338386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.538386 (E_RNA) where: Base-Base interactions energy: -479.741 where: short stacking energy: -192.200 Base-Backbone interact. energy: 1.143 local terms energy: -204.940759 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1135.740290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.740290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.540290 (E_RNA) where: Base-Base interactions energy: -688.886 where: short stacking energy: -299.271 Base-Backbone interact. energy: -0.331 local terms energy: -304.323045 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1092.665965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.665965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.865965 (E_RNA) where: Base-Base interactions energy: -640.909 where: short stacking energy: -276.622 Base-Backbone interact. energy: -0.536 local terms energy: -296.420506 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -67.222 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1075.602593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.602593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.402593 (E_RNA) where: Base-Base interactions energy: -667.419 where: short stacking energy: -282.965 Base-Backbone interact. energy: -1.669 local terms energy: -273.314364 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1069.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.588039 (E_RNA) where: Base-Base interactions energy: -638.078 where: short stacking energy: -264.002 Base-Backbone interact. energy: -0.945 local terms energy: -272.564586 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1004.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.438151 (E_RNA) where: Base-Base interactions energy: -578.338 where: short stacking energy: -258.756 Base-Backbone interact. energy: -0.627 local terms energy: -267.472921 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -74.467 Dist. restrs. and SS energy: -158.400 (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: 336 Temperature: 1.150000 Total energy: -941.212680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.212680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.612680 (E_RNA) where: Base-Base interactions energy: -536.490 where: short stacking energy: -225.256 Base-Backbone interact. energy: 2.750 local terms energy: -250.872529 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: -156.600 (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: 336 Temperature: 1.200000 Total energy: -910.643140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.643140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.443140 (E_RNA) where: Base-Base interactions energy: -533.312 where: short stacking energy: -233.240 Base-Backbone interact. energy: 0.322 local terms energy: -226.453536 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -857.735233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.735233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.935233 (E_RNA) where: Base-Base interactions energy: -465.477 where: short stacking energy: -192.522 Base-Backbone interact. energy: 2.014 local terms energy: -239.471833 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -858.966316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.966316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.366316 (E_RNA) where: Base-Base interactions energy: -499.339 where: short stacking energy: -199.084 Base-Backbone interact. energy: 0.388 local terms energy: -203.414475 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -822.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.609435 (E_RNA) where: Base-Base interactions energy: -463.429 where: short stacking energy: -197.179 Base-Backbone interact. energy: -1.838 local terms energy: -206.342283 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1142.538156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.538156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.938156 (E_RNA) where: Base-Base interactions energy: -700.480 where: short stacking energy: -299.397 Base-Backbone interact. energy: 0.591 local terms energy: -304.048404 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -89.041 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1120.551155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.551155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.751155 (E_RNA) where: Base-Base interactions energy: -682.533 where: short stacking energy: -291.844 Base-Backbone interact. energy: 0.877 local terms energy: -284.095179 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -83.165 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1084.293043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.293043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.493043 (E_RNA) where: Base-Base interactions energy: -660.860 where: short stacking energy: -282.076 Base-Backbone interact. energy: -0.084 local terms energy: -286.548518 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -82.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1042.226248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.226248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.226248 (E_RNA) where: Base-Base interactions energy: -612.499 where: short stacking energy: -255.735 Base-Backbone interact. energy: -0.195 local terms energy: -276.532428 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1012.784139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.784139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.784139 (E_RNA) where: Base-Base interactions energy: -599.490 where: short stacking energy: -265.264 Base-Backbone interact. energy: -0.224 local terms energy: -260.069995 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -966.434184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.434184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.834184 (E_RNA) where: Base-Base interactions energy: -565.900 where: short stacking energy: -250.943 Base-Backbone interact. energy: -2.237 local terms energy: -241.697558 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: -156.600 (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: 337 Temperature: 1.200000 Total energy: -917.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.434519 (E_RNA) where: Base-Base interactions energy: -530.416 where: short stacking energy: -221.249 Base-Backbone interact. energy: -1.708 local terms energy: -228.310216 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -889.233658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.233658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.233658 (E_RNA) where: Base-Base interactions energy: -521.063 where: short stacking energy: -219.908 Base-Backbone interact. energy: 1.360 local terms energy: -216.531302 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -830.847050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.847050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.847050 (E_RNA) where: Base-Base interactions energy: -493.576 where: short stacking energy: -183.558 Base-Backbone interact. energy: 5.806 local terms energy: -190.077581 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -849.085561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.085561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.485561 (E_RNA) where: Base-Base interactions energy: -490.646 where: short stacking energy: -190.573 Base-Backbone interact. energy: -0.282 local terms energy: -201.558255 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1142.842551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.842551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.242551 (E_RNA) where: Base-Base interactions energy: -698.341 where: short stacking energy: -300.536 Base-Backbone interact. energy: 0.088 local terms energy: -305.988747 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1100.740232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.340232 (E_RNA) where: Base-Base interactions energy: -639.010 where: short stacking energy: -262.464 Base-Backbone interact. energy: -0.294 local terms energy: -303.036078 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1074.026452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.026452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.226452 (E_RNA) where: Base-Base interactions energy: -663.080 where: short stacking energy: -292.732 Base-Backbone interact. energy: -1.227 local terms energy: -272.919415 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1062.035311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.035311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.435311 (E_RNA) where: Base-Base interactions energy: -630.195 where: short stacking energy: -267.020 Base-Backbone interact. energy: -0.988 local terms energy: -274.252491 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: -156.600 (S_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: 338 Temperature: 1.100000 Total energy: -966.199138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.199138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.799138 (E_RNA) where: Base-Base interactions energy: -554.141 where: short stacking energy: -226.884 Base-Backbone interact. energy: -0.173 local terms energy: -253.485148 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -987.623620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.623620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.823620 (E_RNA) where: Base-Base interactions energy: -588.216 where: short stacking energy: -245.297 Base-Backbone interact. energy: -1.130 local terms energy: -243.477290 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -68.426 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -908.229487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.229487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.229487 (E_RNA) where: Base-Base interactions energy: -542.654 where: short stacking energy: -210.194 Base-Backbone interact. energy: 0.086 local terms energy: -212.660786 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: -153.000 (S_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: 338 Temperature: 1.250000 Total energy: -895.529913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.529913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.529913 (E_RNA) where: Base-Base interactions energy: -529.839 where: short stacking energy: -212.766 Base-Backbone interact. energy: 1.000 local terms energy: -213.690583 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -874.601834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.601834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.801834 (E_RNA) where: Base-Base interactions energy: -503.099 where: short stacking energy: -193.188 Base-Backbone interact. energy: 0.217 local terms energy: -216.920029 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -852.591736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.591736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.791736 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -194.486 Base-Backbone interact. energy: -0.926 local terms energy: -222.409660 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1151.338677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.338677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.538677 (E_RNA) where: Base-Base interactions energy: -711.459 where: short stacking energy: -314.298 Base-Backbone interact. energy: -0.694 local terms energy: -302.385492 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -85.011 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1086.874801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.874801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.074801 (E_RNA) where: Base-Base interactions energy: -662.772 where: short stacking energy: -274.406 Base-Backbone interact. energy: -0.583 local terms energy: -286.719348 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1092.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.447021 (E_RNA) where: Base-Base interactions energy: -652.299 where: short stacking energy: -269.815 Base-Backbone interact. energy: -2.261 local terms energy: -279.886752 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1076.090573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.090573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.490573 (E_RNA) where: Base-Base interactions energy: -623.553 where: short stacking energy: -268.470 Base-Backbone interact. energy: -1.615 local terms energy: -294.323014 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: -156.600 (S_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: 339 Temperature: 1.100000 Total energy: -1011.758531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.758531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.358531 (E_RNA) where: Base-Base interactions energy: -602.564 where: short stacking energy: -249.445 Base-Backbone interact. energy: -0.573 local terms energy: -250.220926 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -66.621 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -987.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.725317 (E_RNA) where: Base-Base interactions energy: -587.174 where: short stacking energy: -245.912 Base-Backbone interact. energy: -0.487 local terms energy: -245.063654 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -925.884601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.884601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.484601 (E_RNA) where: Base-Base interactions energy: -534.328 where: short stacking energy: -217.102 Base-Backbone interact. energy: 3.202 local terms energy: -236.358595 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: -158.400 (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: 339 Temperature: 1.250000 Total energy: -906.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.361208 (E_RNA) where: Base-Base interactions energy: -523.589 where: short stacking energy: -212.765 Base-Backbone interact. energy: -1.984 local terms energy: -225.787769 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -857.953133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.953133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.553133 (E_RNA) where: Base-Base interactions energy: -484.894 where: short stacking energy: -200.087 Base-Backbone interact. energy: 4.318 local terms energy: -218.976234 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -158.400 (S_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: -791.550161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.550161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.950161 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -164.928 Base-Backbone interact. energy: 0.291 local terms energy: -194.079473 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1150.782261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.782261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.982261 (E_RNA) where: Base-Base interactions energy: -698.391 where: short stacking energy: -296.583 Base-Backbone interact. energy: -1.280 local terms energy: -314.310735 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -50.175 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1106.446135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.446135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.246135 (E_RNA) where: Base-Base interactions energy: -667.371 where: short stacking energy: -280.162 Base-Backbone interact. energy: -1.275 local terms energy: -304.599780 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1082.117213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.717213 (E_RNA) where: Base-Base interactions energy: -645.203 where: short stacking energy: -267.058 Base-Backbone interact. energy: -0.919 local terms energy: -277.595446 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1051.590706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.190706 (E_RNA) where: Base-Base interactions energy: -608.808 where: short stacking energy: -261.897 Base-Backbone interact. energy: -0.091 local terms energy: -284.291366 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1031.422529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.422529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.622529 (E_RNA) where: Base-Base interactions energy: -607.178 where: short stacking energy: -239.485 Base-Backbone interact. energy: 0.042 local terms energy: -269.485868 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -963.645633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.645633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.245633 (E_RNA) where: Base-Base interactions energy: -552.516 where: short stacking energy: -217.208 Base-Backbone interact. energy: -0.824 local terms energy: -251.905801 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -950.459617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.459617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.659617 (E_RNA) where: Base-Base interactions energy: -555.117 where: short stacking energy: -238.868 Base-Backbone interact. energy: -0.175 local terms energy: -240.367477 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -890.149107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.149107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.149107 (E_RNA) where: Base-Base interactions energy: -508.639 where: short stacking energy: -210.548 Base-Backbone interact. energy: -1.689 local terms energy: -226.821318 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -852.051789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.051789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.051789 (E_RNA) where: Base-Base interactions energy: -501.597 where: short stacking energy: -194.257 Base-Backbone interact. energy: -0.243 local terms energy: -197.211766 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -804.067658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.067658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.267658 (E_RNA) where: Base-Base interactions energy: -481.936 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.367 local terms energy: -166.964148 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1154.711808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.111808 (E_RNA) where: Base-Base interactions energy: -708.899 where: short stacking energy: -305.115 Base-Backbone interact. energy: 0.396 local terms energy: -307.608747 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1091.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.482156 (E_RNA) where: Base-Base interactions energy: -648.531 where: short stacking energy: -261.737 Base-Backbone interact. energy: -0.296 local terms energy: -287.655341 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -77.628 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1093.077534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.077534 (E_RNA) where: Base-Base interactions energy: -678.951 where: short stacking energy: -283.136 Base-Backbone interact. energy: -0.836 local terms energy: -278.290517 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1045.364018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.364018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.764018 (E_RNA) where: Base-Base interactions energy: -606.766 where: short stacking energy: -259.814 Base-Backbone interact. energy: 1.922 local terms energy: -283.920291 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -82.155 Dist. restrs. and SS energy: -156.600 (S_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: 341 Temperature: 1.100000 Total energy: -1010.439511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.439511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.039511 (E_RNA) where: Base-Base interactions energy: -592.344 where: short stacking energy: -245.141 Base-Backbone interact. energy: -1.212 local terms energy: -258.483111 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -60.422 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -956.244684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.244684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.444684 (E_RNA) where: Base-Base interactions energy: -558.929 where: short stacking energy: -243.083 Base-Backbone interact. energy: -0.533 local terms energy: -241.983235 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -931.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.920418 (E_RNA) where: Base-Base interactions energy: -556.452 where: short stacking energy: -227.134 Base-Backbone interact. energy: -1.441 local terms energy: -221.027386 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -885.099045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.099045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.699045 (E_RNA) where: Base-Base interactions energy: -512.499 where: short stacking energy: -192.046 Base-Backbone interact. energy: -0.237 local terms energy: -213.963168 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -158.400 (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: 341 Temperature: 1.300000 Total energy: -864.797530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.797530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.997530 (E_RNA) where: Base-Base interactions energy: -492.083 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.979 local terms energy: -216.935332 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -828.820276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.820276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.820276 (E_RNA) where: Base-Base interactions energy: -477.047 where: short stacking energy: -186.673 Base-Backbone interact. energy: -0.987 local terms energy: -197.785728 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1150.705650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.705650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.305650 (E_RNA) where: Base-Base interactions energy: -694.496 where: short stacking energy: -292.962 Base-Backbone interact. energy: -0.756 local terms energy: -315.053720 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -87.380 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1102.878380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.878380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.478380 (E_RNA) where: Base-Base interactions energy: -676.114 where: short stacking energy: -280.794 Base-Backbone interact. energy: -1.306 local terms energy: -267.059198 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -78.966 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1081.352056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.352056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.552056 (E_RNA) where: Base-Base interactions energy: -658.758 where: short stacking energy: -289.186 Base-Backbone interact. energy: -0.279 local terms energy: -285.515630 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1066.856291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.856291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.256291 (E_RNA) where: Base-Base interactions energy: -629.135 where: short stacking energy: -272.965 Base-Backbone interact. energy: -1.151 local terms energy: -279.970548 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: -156.600 (S_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: 342 Temperature: 1.100000 Total energy: -1034.903607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.903607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.303607 (E_RNA) where: Base-Base interactions energy: -606.467 where: short stacking energy: -249.338 Base-Backbone interact. energy: -0.774 local terms energy: -271.062090 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -946.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.793927 (E_RNA) where: Base-Base interactions energy: -550.494 where: short stacking energy: -215.105 Base-Backbone interact. energy: 1.308 local terms energy: -242.608187 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -933.278253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.278253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.278253 (E_RNA) where: Base-Base interactions energy: -544.738 where: short stacking energy: -219.829 Base-Backbone interact. energy: -1.388 local terms energy: -234.151992 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -885.769230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.769230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.369230 (E_RNA) where: Base-Base interactions energy: -502.799 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.675 local terms energy: -223.895709 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: -158.400 (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: 342 Temperature: 1.300000 Total energy: -839.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.756154 (E_RNA) where: Base-Base interactions energy: -486.948 where: short stacking energy: -184.922 Base-Backbone interact. energy: -1.266 local terms energy: -192.541639 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -820.326536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.326536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.526536 (E_RNA) where: Base-Base interactions energy: -466.347 where: short stacking energy: -171.253 Base-Backbone interact. energy: -1.813 local terms energy: -197.365928 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1152.578631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.578631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.378631 (E_RNA) where: Base-Base interactions energy: -692.973 where: short stacking energy: -288.147 Base-Backbone interact. energy: -0.755 local terms energy: -316.651012 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -93.703 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1118.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.458644 (E_RNA) where: Base-Base interactions energy: -675.620 where: short stacking energy: -275.082 Base-Backbone interact. energy: -0.248 local terms energy: -285.590279 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1088.526401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.526401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.326401 (E_RNA) where: Base-Base interactions energy: -666.942 where: short stacking energy: -281.514 Base-Backbone interact. energy: -1.930 local terms energy: -286.454836 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -81.083 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1051.727790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.727790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.927790 (E_RNA) where: Base-Base interactions energy: -622.147 where: short stacking energy: -266.990 Base-Backbone interact. energy: 0.254 local terms energy: -275.034613 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1017.382657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.382657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.382657 (E_RNA) where: Base-Base interactions energy: -601.227 where: short stacking energy: -249.348 Base-Backbone interact. energy: 1.112 local terms energy: -264.267921 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -989.168635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.168635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.568635 (E_RNA) where: Base-Base interactions energy: -578.239 where: short stacking energy: -247.057 Base-Backbone interact. energy: 1.411 local terms energy: -255.740563 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -929.478468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.478468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.878468 (E_RNA) where: Base-Base interactions energy: -542.461 where: short stacking energy: -220.408 Base-Backbone interact. energy: -2.354 local terms energy: -228.063746 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -885.906315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.906315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.906315 (E_RNA) where: Base-Base interactions energy: -499.715 where: short stacking energy: -203.646 Base-Backbone interact. energy: -1.504 local terms energy: -231.686818 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -907.970951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.970951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.770951 (E_RNA) where: Base-Base interactions energy: -537.964 where: short stacking energy: -237.123 Base-Backbone interact. energy: -0.035 local terms energy: -218.772679 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -820.907330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.907330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.307330 (E_RNA) where: Base-Base interactions energy: -463.424 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.290 local terms energy: -200.593265 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1164.850086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.850086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.650086 (E_RNA) where: Base-Base interactions energy: -710.993 where: short stacking energy: -298.532 Base-Backbone interact. energy: -0.954 local terms energy: -310.702637 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -84.096 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1108.113898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.113898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.713898 (E_RNA) where: Base-Base interactions energy: -653.859 where: short stacking energy: -287.324 Base-Backbone interact. energy: -0.850 local terms energy: -295.004756 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -83.989 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1117.445407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.445407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.245407 (E_RNA) where: Base-Base interactions energy: -692.005 where: short stacking energy: -292.929 Base-Backbone interact. energy: -0.351 local terms energy: -291.889845 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1042.255452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.255452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.455452 (E_RNA) where: Base-Base interactions energy: -615.841 where: short stacking energy: -253.506 Base-Backbone interact. energy: -0.475 local terms energy: -271.139331 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1027.343689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.343689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.943689 (E_RNA) where: Base-Base interactions energy: -615.641 where: short stacking energy: -268.160 Base-Backbone interact. energy: -1.906 local terms energy: -251.396672 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -949.444267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.444267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.444267 (E_RNA) where: Base-Base interactions energy: -554.391 where: short stacking energy: -236.586 Base-Backbone interact. energy: -0.356 local terms energy: -241.697997 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -861.294909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.294909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.494909 (E_RNA) where: Base-Base interactions energy: -496.299 where: short stacking energy: -203.624 Base-Backbone interact. energy: -0.871 local terms energy: -209.325226 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -857.345239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.345239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.545239 (E_RNA) where: Base-Base interactions energy: -488.304 where: short stacking energy: -195.322 Base-Backbone interact. energy: -0.516 local terms energy: -213.725150 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -853.059532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.059532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.059532 (E_RNA) where: Base-Base interactions energy: -468.294 where: short stacking energy: -180.398 Base-Backbone interact. energy: 0.573 local terms energy: -232.339320 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -834.267628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.267628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.867628 (E_RNA) where: Base-Base interactions energy: -467.525 where: short stacking energy: -183.616 Base-Backbone interact. energy: -0.560 local terms energy: -216.782383 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1155.077350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.077350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.877350 (E_RNA) where: Base-Base interactions energy: -709.064 where: short stacking energy: -303.899 Base-Backbone interact. energy: -0.749 local terms energy: -303.063792 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -90.638 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1102.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.226627 (E_RNA) where: Base-Base interactions energy: -663.909 where: short stacking energy: -261.702 Base-Backbone interact. energy: -0.703 local terms energy: -279.614458 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1104.893242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.893242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.893242 (E_RNA) where: Base-Base interactions energy: -678.694 where: short stacking energy: -282.381 Base-Backbone interact. energy: -1.933 local terms energy: -289.266500 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1020.114983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.114983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.114983 (E_RNA) where: Base-Base interactions energy: -630.555 where: short stacking energy: -264.325 Base-Backbone interact. energy: -0.793 local terms energy: -235.767416 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -998.550996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.550996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.950996 (E_RNA) where: Base-Base interactions energy: -571.779 where: short stacking energy: -253.954 Base-Backbone interact. energy: -1.738 local terms energy: -268.434523 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -977.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.801518 (E_RNA) where: Base-Base interactions energy: -557.742 where: short stacking energy: -235.013 Base-Backbone interact. energy: -0.172 local terms energy: -264.887277 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -885.173472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.173472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.973472 (E_RNA) where: Base-Base interactions energy: -502.307 where: short stacking energy: -198.661 Base-Backbone interact. energy: -1.108 local terms energy: -230.558555 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -880.104059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.104059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.904059 (E_RNA) where: Base-Base interactions energy: -505.465 where: short stacking energy: -207.906 Base-Backbone interact. energy: -1.391 local terms energy: -222.048536 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -865.189679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.189679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.189679 (E_RNA) where: Base-Base interactions energy: -486.288 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.641 local terms energy: -225.260547 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -836.837854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.837854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.037854 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -198.548 Base-Backbone interact. energy: 1.089 local terms energy: -193.243311 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1153.542406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.542406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.342406 (E_RNA) where: Base-Base interactions energy: -698.465 where: short stacking energy: -295.684 Base-Backbone interact. energy: -0.886 local terms energy: -311.991680 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1106.528966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.528966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.128966 (E_RNA) where: Base-Base interactions energy: -654.586 where: short stacking energy: -270.856 Base-Backbone interact. energy: -0.496 local terms energy: -293.047203 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -69.446 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -72.711 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1097.811250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.811250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.011250 (E_RNA) where: Base-Base interactions energy: -661.885 where: short stacking energy: -280.618 Base-Backbone interact. energy: -0.741 local terms energy: -298.384888 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -85.724 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1041.997281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.597281 (E_RNA) where: Base-Base interactions energy: -630.042 where: short stacking energy: -269.870 Base-Backbone interact. energy: 0.158 local terms energy: -253.712979 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -64.770 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1008.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.266542 (E_RNA) where: Base-Base interactions energy: -574.724 where: short stacking energy: -248.575 Base-Backbone interact. energy: -0.096 local terms energy: -277.446719 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -958.922265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.922265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.322265 (E_RNA) where: Base-Base interactions energy: -560.442 where: short stacking energy: -238.553 Base-Backbone interact. energy: 1.793 local terms energy: -243.673211 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -880.620897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.620897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.620897 (E_RNA) where: Base-Base interactions energy: -501.621 where: short stacking energy: -204.631 Base-Backbone interact. energy: -1.524 local terms energy: -224.475631 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -868.949179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.949179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.149179 (E_RNA) where: Base-Base interactions energy: -501.490 where: short stacking energy: -206.163 Base-Backbone interact. energy: -0.130 local terms energy: -212.528849 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -859.297387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.297387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.697387 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -193.083 Base-Backbone interact. energy: 2.772 local terms energy: -207.979142 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -850.635191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.635191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.435191 (E_RNA) where: Base-Base interactions energy: -475.175 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.839 local terms energy: -223.421126 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1164.106446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.106446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.506446 (E_RNA) where: Base-Base interactions energy: -714.291 where: short stacking energy: -309.681 Base-Backbone interact. energy: -0.848 local terms energy: -310.367483 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1111.996411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.996411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.196411 (E_RNA) where: Base-Base interactions energy: -685.916 where: short stacking energy: -302.351 Base-Backbone interact. energy: -1.068 local terms energy: -288.212358 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -85.939 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1075.845238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.845238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.245238 (E_RNA) where: Base-Base interactions energy: -645.710 where: short stacking energy: -255.519 Base-Backbone interact. energy: -0.866 local terms energy: -272.669404 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1056.743968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.743968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.343968 (E_RNA) where: Base-Base interactions energy: -631.056 where: short stacking energy: -257.532 Base-Backbone interact. energy: 0.376 local terms energy: -267.664008 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -997.597954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.597954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.997954 (E_RNA) where: Base-Base interactions energy: -586.733 where: short stacking energy: -248.198 Base-Backbone interact. energy: -1.010 local terms energy: -253.254852 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -68.354 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -987.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.687890 (E_RNA) where: Base-Base interactions energy: -576.806 where: short stacking energy: -244.828 Base-Backbone interact. energy: -1.236 local terms energy: -252.646457 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -895.983705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.983705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.583705 (E_RNA) where: Base-Base interactions energy: -504.753 where: short stacking energy: -200.350 Base-Backbone interact. energy: -0.012 local terms energy: -232.818544 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -859.592994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.592994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.392994 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -207.403 Base-Backbone interact. energy: -0.908 local terms energy: -235.240449 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -862.117654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.117654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.517654 (E_RNA) where: Base-Base interactions energy: -489.008 where: short stacking energy: -188.737 Base-Backbone interact. energy: 1.933 local terms energy: -218.443479 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -839.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.611310 (E_RNA) where: Base-Base interactions energy: -482.726 where: short stacking energy: -196.198 Base-Backbone interact. energy: -0.962 local terms energy: -198.923907 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1155.944163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.944163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.144163 (E_RNA) where: Base-Base interactions energy: -703.288 where: short stacking energy: -300.362 Base-Backbone interact. energy: -1.010 local terms energy: -314.846270 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1126.609981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.609981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.409981 (E_RNA) where: Base-Base interactions energy: -694.613 where: short stacking energy: -308.706 Base-Backbone interact. energy: 0.023 local terms energy: -289.819620 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1074.930396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.930396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.530396 (E_RNA) where: Base-Base interactions energy: -652.831 where: short stacking energy: -274.071 Base-Backbone interact. energy: -0.284 local terms energy: -263.415211 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1032.583007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.583007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.783007 (E_RNA) where: Base-Base interactions energy: -606.671 where: short stacking energy: -257.118 Base-Backbone interact. energy: -0.390 local terms energy: -270.722769 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -972.875555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.875555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.475555 (E_RNA) where: Base-Base interactions energy: -560.889 where: short stacking energy: -226.403 Base-Backbone interact. energy: -2.301 local terms energy: -251.285312 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -959.549103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.549103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.749103 (E_RNA) where: Base-Base interactions energy: -559.539 where: short stacking energy: -242.180 Base-Backbone interact. energy: -0.672 local terms energy: -244.537971 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -911.003873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.003873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.403873 (E_RNA) where: Base-Base interactions energy: -537.299 where: short stacking energy: -203.455 Base-Backbone interact. energy: 0.924 local terms energy: -218.029285 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -876.579543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.579543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.379543 (E_RNA) where: Base-Base interactions energy: -498.592 where: short stacking energy: -203.788 Base-Backbone interact. energy: 1.773 local terms energy: -228.560935 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -867.865808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.865808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.865808 (E_RNA) where: Base-Base interactions energy: -495.500 where: short stacking energy: -204.587 Base-Backbone interact. energy: -0.750 local terms energy: -218.615577 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -839.989292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.989292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.189292 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -176.221 Base-Backbone interact. energy: 1.172 local terms energy: -210.483724 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: -154.800 (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: 349 Temperature: 0.900000 Total energy: -1166.014945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.014945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.214945 (E_RNA) where: Base-Base interactions energy: -710.853 where: short stacking energy: -309.743 Base-Backbone interact. energy: -0.479 local terms energy: -317.882552 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -90.496 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1083.391720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.391720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.591720 (E_RNA) where: Base-Base interactions energy: -641.117 where: short stacking energy: -266.805 Base-Backbone interact. energy: -1.039 local terms energy: -286.435419 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1107.392764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.392764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.192764 (E_RNA) where: Base-Base interactions energy: -676.146 where: short stacking energy: -280.401 Base-Backbone interact. energy: -1.799 local terms energy: -287.247293 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: -142.200 (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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1029.974688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.974688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.374688 (E_RNA) where: Base-Base interactions energy: -606.437 where: short stacking energy: -239.947 Base-Backbone interact. energy: -0.476 local terms energy: -266.461259 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: -156.600 (S_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: 349 Temperature: 1.100000 Total energy: -995.415280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.415280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.015280 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -250.458 Base-Backbone interact. energy: 3.447 local terms energy: -264.810905 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -975.978885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.978885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.378885 (E_RNA) where: Base-Base interactions energy: -570.906 where: short stacking energy: -239.447 Base-Backbone interact. energy: -2.239 local terms energy: -246.233831 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -896.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.399753 (E_RNA) where: Base-Base interactions energy: -510.678 where: short stacking energy: -203.741 Base-Backbone interact. energy: -1.327 local terms energy: -229.394657 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -881.158673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.158673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.958673 (E_RNA) where: Base-Base interactions energy: -506.360 where: short stacking energy: -214.381 Base-Backbone interact. energy: -0.813 local terms energy: -222.785865 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -886.312989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.312989 (E_RNA) where: Base-Base interactions energy: -501.883 where: short stacking energy: -220.371 Base-Backbone interact. energy: -0.967 local terms energy: -230.463160 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -855.711239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.711239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.911239 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -194.324 Base-Backbone interact. energy: -0.433 local terms energy: -221.551167 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: -154.800 (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: 350 Temperature: 0.900000 Total energy: -1148.821458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.821458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.021458 (E_RNA) where: Base-Base interactions energy: -705.587 where: short stacking energy: -293.826 Base-Backbone interact. energy: 2.219 local terms energy: -308.653896 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -84.885 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1100.312859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.312859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.712859 (E_RNA) where: Base-Base interactions energy: -652.330 where: short stacking energy: -274.840 Base-Backbone interact. energy: -0.477 local terms energy: -290.905411 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1122.000058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.000058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.000058 (E_RNA) where: Base-Base interactions energy: -680.108 where: short stacking energy: -285.822 Base-Backbone interact. energy: 3.957 local terms energy: -310.848899 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -86.882 Dist. restrs. and SS energy: -135.000 (S_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: 350 Temperature: 1.050000 Total energy: -1042.274739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.274739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.674739 (E_RNA) where: Base-Base interactions energy: -604.473 where: short stacking energy: -246.017 Base-Backbone interact. energy: -0.240 local terms energy: -280.961232 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -986.980658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.980658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.180658 (E_RNA) where: Base-Base interactions energy: -577.146 where: short stacking energy: -234.426 Base-Backbone interact. energy: -0.491 local terms energy: -254.543092 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -154.800 (S_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: 350 Temperature: 1.150000 Total energy: -959.154909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.154909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.554909 (E_RNA) where: Base-Base interactions energy: -552.142 where: short stacking energy: -226.170 Base-Backbone interact. energy: -0.116 local terms energy: -250.297337 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -927.618670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.618670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.018670 (E_RNA) where: Base-Base interactions energy: -546.779 where: short stacking energy: -239.973 Base-Backbone interact. energy: -2.641 local terms energy: -221.598757 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -867.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.521742 (E_RNA) where: Base-Base interactions energy: -481.655 where: short stacking energy: -201.126 Base-Backbone interact. energy: -0.757 local terms energy: -227.109765 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -858.273383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.273383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.273383 (E_RNA) where: Base-Base interactions energy: -495.622 where: short stacking energy: -193.105 Base-Backbone interact. energy: 3.871 local terms energy: -213.521939 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -847.498736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.498736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.898736 (E_RNA) where: Base-Base interactions energy: -478.267 where: short stacking energy: -187.297 Base-Backbone interact. energy: -0.318 local terms energy: -212.313138 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1133.441169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.441169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.241169 (E_RNA) where: Base-Base interactions energy: -712.134 where: short stacking energy: -305.485 Base-Backbone interact. energy: -0.453 local terms energy: -287.653712 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1094.765698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.765698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.165698 (E_RNA) where: Base-Base interactions energy: -649.268 where: short stacking energy: -279.866 Base-Backbone interact. energy: -1.361 local terms energy: -287.536641 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1095.173425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.173425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.573425 (E_RNA) where: Base-Base interactions energy: -680.256 where: short stacking energy: -282.172 Base-Backbone interact. energy: 1.680 local terms energy: -277.998023 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -86.759 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1035.158380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.158380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.558380 (E_RNA) where: Base-Base interactions energy: -631.532 where: short stacking energy: -249.687 Base-Backbone interact. energy: -1.088 local terms energy: -245.937759 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -992.229235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.229235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.629235 (E_RNA) where: Base-Base interactions energy: -579.185 where: short stacking energy: -241.301 Base-Backbone interact. energy: 5.800 local terms energy: -262.244992 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -963.459922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.459922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.259922 (E_RNA) where: Base-Base interactions energy: -553.562 where: short stacking energy: -226.674 Base-Backbone interact. energy: 0.743 local terms energy: -259.440352 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -926.527554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.527554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.127554 (E_RNA) where: Base-Base interactions energy: -548.554 where: short stacking energy: -230.506 Base-Backbone interact. energy: 0.508 local terms energy: -220.081086 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -873.793609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.793609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.193609 (E_RNA) where: Base-Base interactions energy: -500.377 where: short stacking energy: -194.378 Base-Backbone interact. energy: 0.553 local terms energy: -217.369229 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -863.579649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.579649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.779649 (E_RNA) where: Base-Base interactions energy: -496.364 where: short stacking energy: -199.380 Base-Backbone interact. energy: -1.107 local terms energy: -211.308331 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -852.244774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.244774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.244774 (E_RNA) where: Base-Base interactions energy: -460.410 where: short stacking energy: -186.425 Base-Backbone interact. energy: 0.102 local terms energy: -238.936380 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1148.315509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.315509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.315509 (E_RNA) where: Base-Base interactions energy: -719.812 where: short stacking energy: -303.653 Base-Backbone interact. energy: -1.450 local terms energy: -292.053830 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1102.296802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.296802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.696802 (E_RNA) where: Base-Base interactions energy: -656.867 where: short stacking energy: -288.572 Base-Backbone interact. energy: -1.562 local terms energy: -287.267079 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1123.862656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.862656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.262656 (E_RNA) where: Base-Base interactions energy: -685.105 where: short stacking energy: -298.574 Base-Backbone interact. energy: -0.899 local terms energy: -299.258072 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -90.249 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1041.960442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.960442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.560442 (E_RNA) where: Base-Base interactions energy: -616.097 where: short stacking energy: -258.454 Base-Backbone interact. energy: 3.600 local terms energy: -271.063004 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -999.016049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.016049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.416049 (E_RNA) where: Base-Base interactions energy: -571.490 where: short stacking energy: -245.939 Base-Backbone interact. energy: -0.522 local terms energy: -270.403442 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -935.490936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.490936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.890936 (E_RNA) where: Base-Base interactions energy: -539.467 where: short stacking energy: -236.497 Base-Backbone interact. energy: -0.919 local terms energy: -238.505592 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -939.639940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.639940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.239940 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -228.905 Base-Backbone interact. energy: -0.267 local terms energy: -225.741921 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -867.635517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.635517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835517 (E_RNA) where: Base-Base interactions energy: -497.865 where: short stacking energy: -187.796 Base-Backbone interact. energy: -1.598 local terms energy: -213.372944 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -838.906338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.906338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.706338 (E_RNA) where: Base-Base interactions energy: -488.183 where: short stacking energy: -188.686 Base-Backbone interact. energy: -1.619 local terms energy: -197.904295 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -847.485931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.485931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.285931 (E_RNA) where: Base-Base interactions energy: -486.197 where: short stacking energy: -197.722 Base-Backbone interact. energy: -1.158 local terms energy: -217.931124 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1155.066730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.066730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.266730 (E_RNA) where: Base-Base interactions energy: -713.008 where: short stacking energy: -299.190 Base-Backbone interact. energy: -0.561 local terms energy: -304.697881 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1132.026393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.026393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.626393 (E_RNA) where: Base-Base interactions energy: -683.410 where: short stacking energy: -274.591 Base-Backbone interact. energy: -1.353 local terms energy: -306.863874 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -86.576 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1089.355088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.355088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.355088 (E_RNA) where: Base-Base interactions energy: -634.898 where: short stacking energy: -270.763 Base-Backbone interact. energy: -0.834 local terms energy: -300.622992 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -82.390 Dist. restrs. and SS energy: -153.000 (S_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: 353 Temperature: 1.050000 Total energy: -1056.146140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.146140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.546140 (E_RNA) where: Base-Base interactions energy: -631.394 where: short stacking energy: -270.768 Base-Backbone interact. energy: -1.046 local terms energy: -267.105775 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1003.206783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.206783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.406783 (E_RNA) where: Base-Base interactions energy: -580.082 where: short stacking energy: -248.310 Base-Backbone interact. energy: -0.819 local terms energy: -267.505145 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: -154.800 (S_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: 353 Temperature: 1.150000 Total energy: -982.829418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.829418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.029418 (E_RNA) where: Base-Base interactions energy: -561.966 where: short stacking energy: -230.623 Base-Backbone interact. energy: 0.055 local terms energy: -266.118030 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -907.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.994233 (E_RNA) where: Base-Base interactions energy: -498.078 where: short stacking energy: -230.459 Base-Backbone interact. energy: -0.987 local terms energy: -253.929438 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -905.258815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.458815 (E_RNA) where: Base-Base interactions energy: -534.035 where: short stacking energy: -207.822 Base-Backbone interact. energy: -0.408 local terms energy: -216.015523 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -845.459641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.459641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.059641 (E_RNA) where: Base-Base interactions energy: -482.009 where: short stacking energy: -187.278 Base-Backbone interact. energy: -0.411 local terms energy: -204.639723 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -859.191211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.191211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.191211 (E_RNA) where: Base-Base interactions energy: -496.723 where: short stacking energy: -211.604 Base-Backbone interact. energy: -1.418 local terms energy: -208.050374 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1148.346521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.346521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.146521 (E_RNA) where: Base-Base interactions energy: -700.769 where: short stacking energy: -300.071 Base-Backbone interact. energy: -2.515 local terms energy: -302.862770 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1132.691872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.691872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.891872 (E_RNA) where: Base-Base interactions energy: -710.311 where: short stacking energy: -295.308 Base-Backbone interact. energy: -0.920 local terms energy: -284.660358 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -89.797 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1075.894168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.894168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.494168 (E_RNA) where: Base-Base interactions energy: -648.168 where: short stacking energy: -256.758 Base-Backbone interact. energy: -0.953 local terms energy: -268.373103 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1067.804276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.804276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.404276 (E_RNA) where: Base-Base interactions energy: -622.193 where: short stacking energy: -264.902 Base-Backbone interact. energy: -0.754 local terms energy: -286.456539 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1002.058781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.058781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.258781 (E_RNA) where: Base-Base interactions energy: -584.437 where: short stacking energy: -230.944 Base-Backbone interact. energy: -0.376 local terms energy: -262.446190 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: -154.800 (S_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: 354 Temperature: 1.150000 Total energy: -1013.438330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.838330 (E_RNA) where: Base-Base interactions energy: -595.309 where: short stacking energy: -241.252 Base-Backbone interact. energy: -0.950 local terms energy: -260.579506 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -69.569 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -904.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.257761 (E_RNA) where: Base-Base interactions energy: -518.903 where: short stacking energy: -207.913 Base-Backbone interact. energy: 2.564 local terms energy: -229.918815 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -950.956924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.956924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.156924 (E_RNA) where: Base-Base interactions energy: -558.256 where: short stacking energy: -224.097 Base-Backbone interact. energy: -0.557 local terms energy: -237.343707 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -850.351610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.351610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.751610 (E_RNA) where: Base-Base interactions energy: -501.912 where: short stacking energy: -206.883 Base-Backbone interact. energy: 2.408 local terms energy: -194.247736 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -837.188843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.188843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.188843 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -195.149 Base-Backbone interact. energy: 1.263 local terms energy: -192.391873 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1152.926478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.926478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.726478 (E_RNA) where: Base-Base interactions energy: -701.696 where: short stacking energy: -318.464 Base-Backbone interact. energy: -0.132 local terms energy: -308.898285 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -90.587 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1128.987907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.987907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.187907 (E_RNA) where: Base-Base interactions energy: -695.487 where: short stacking energy: -295.041 Base-Backbone interact. energy: -0.125 local terms energy: -296.575751 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -91.673 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1065.411816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.411816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.011816 (E_RNA) where: Base-Base interactions energy: -623.754 where: short stacking energy: -248.920 Base-Backbone interact. energy: -0.986 local terms energy: -282.271549 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1025.559627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.559627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.159627 (E_RNA) where: Base-Base interactions energy: -593.553 where: short stacking energy: -253.153 Base-Backbone interact. energy: 2.865 local terms energy: -276.471679 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1035.403892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.403892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.603892 (E_RNA) where: Base-Base interactions energy: -598.508 where: short stacking energy: -270.329 Base-Backbone interact. energy: -1.054 local terms energy: -281.041622 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1004.714821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.714821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.314821 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -257.938 Base-Backbone interact. energy: -0.117 local terms energy: -251.955129 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -926.040423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.040423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.240423 (E_RNA) where: Base-Base interactions energy: -534.617 where: short stacking energy: -226.089 Base-Backbone interact. energy: -0.722 local terms energy: -235.901157 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -890.624728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.624728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.824728 (E_RNA) where: Base-Base interactions energy: -515.939 where: short stacking energy: -204.486 Base-Backbone interact. energy: -0.801 local terms energy: -219.084732 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -854.307936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.307936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.307936 (E_RNA) where: Base-Base interactions energy: -495.165 where: short stacking energy: -204.599 Base-Backbone interact. energy: -0.436 local terms energy: -205.707463 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -841.052023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.052023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.452023 (E_RNA) where: Base-Base interactions energy: -486.494 where: short stacking energy: -181.615 Base-Backbone interact. energy: -2.170 local terms energy: -195.788041 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1138.717382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.317382 (E_RNA) where: Base-Base interactions energy: -687.955 where: short stacking energy: -287.752 Base-Backbone interact. energy: -1.532 local terms energy: -308.830040 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -86.114 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1115.237823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.237823 (E_RNA) where: Base-Base interactions energy: -665.369 where: short stacking energy: -277.164 Base-Backbone interact. energy: -1.011 local terms energy: -313.857776 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1065.854663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.854663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.054663 (E_RNA) where: Base-Base interactions energy: -637.827 where: short stacking energy: -270.379 Base-Backbone interact. energy: -1.647 local terms energy: -271.580584 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -154.800 (S_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: -991.619686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.619686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.219686 (E_RNA) where: Base-Base interactions energy: -559.209 where: short stacking energy: -235.326 Base-Backbone interact. energy: -0.928 local terms energy: -273.082633 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -990.446429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.446429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.446429 (E_RNA) where: Base-Base interactions energy: -577.302 where: short stacking energy: -255.186 Base-Backbone interact. energy: -0.545 local terms energy: -259.599728 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -981.834547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.834547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.234547 (E_RNA) where: Base-Base interactions energy: -579.035 where: short stacking energy: -245.077 Base-Backbone interact. energy: -0.972 local terms energy: -245.227495 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -928.419425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.419425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.619425 (E_RNA) where: Base-Base interactions energy: -530.297 where: short stacking energy: -220.013 Base-Backbone interact. energy: -1.361 local terms energy: -241.961113 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -883.087281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.087281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.087281 (E_RNA) where: Base-Base interactions energy: -505.697 where: short stacking energy: -211.202 Base-Backbone interact. energy: -1.251 local terms energy: -223.139082 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -864.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.603848 (E_RNA) where: Base-Base interactions energy: -496.404 where: short stacking energy: -199.215 Base-Backbone interact. energy: -0.420 local terms energy: -210.780241 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -823.198620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.198620 (E_RNA) where: Base-Base interactions energy: -462.979 where: short stacking energy: -176.997 Base-Backbone interact. energy: -1.352 local terms energy: -205.867383 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1141.581954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.581954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.381954 (E_RNA) where: Base-Base interactions energy: -693.294 where: short stacking energy: -307.647 Base-Backbone interact. energy: -0.546 local terms energy: -305.541685 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -89.037 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1117.325972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.325972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.325972 (E_RNA) where: Base-Base interactions energy: -686.559 where: short stacking energy: -290.080 Base-Backbone interact. energy: -1.215 local terms energy: -294.551498 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1058.161129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.161129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.761129 (E_RNA) where: Base-Base interactions energy: -631.856 where: short stacking energy: -265.544 Base-Backbone interact. energy: 0.497 local terms energy: -268.402597 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1043.143159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.143159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.543159 (E_RNA) where: Base-Base interactions energy: -616.461 where: short stacking energy: -269.767 Base-Backbone interact. energy: -1.993 local terms energy: -268.088666 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. 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: -971.443625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.443625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.243625 (E_RNA) where: Base-Base interactions energy: -564.258 where: short stacking energy: -244.934 Base-Backbone interact. energy: 1.313 local terms energy: -257.298429 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: -151.200 (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: 357 Temperature: 1.150000 Total energy: -991.331965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.331965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.531965 (E_RNA) where: Base-Base interactions energy: -583.486 where: short stacking energy: -235.646 Base-Backbone interact. energy: -1.511 local terms energy: -251.534725 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -939.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.043251 (E_RNA) where: Base-Base interactions energy: -553.424 where: short stacking energy: -219.722 Base-Backbone interact. energy: -2.134 local terms energy: -227.484985 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -894.478420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.478420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.478420 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.701 local terms energy: -207.001267 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -869.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.502503 (E_RNA) where: Base-Base interactions energy: -501.121 where: short stacking energy: -192.766 Base-Backbone interact. energy: -2.626 local terms energy: -207.755657 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -862.749091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.749091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.349091 (E_RNA) where: Base-Base interactions energy: -494.921 where: short stacking energy: -198.849 Base-Backbone interact. energy: -0.463 local terms energy: -208.964266 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1150.999623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.999623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.199623 (E_RNA) where: Base-Base interactions energy: -722.951 where: short stacking energy: -307.049 Base-Backbone interact. energy: -1.680 local terms energy: -289.568885 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -90.735 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1133.023847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.023847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.623847 (E_RNA) where: Base-Base interactions energy: -692.449 where: short stacking energy: -286.474 Base-Backbone interact. energy: -1.292 local terms energy: -298.882772 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: -140.400 (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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1045.925574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.925574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.325574 (E_RNA) where: Base-Base interactions energy: -627.328 where: short stacking energy: -261.262 Base-Backbone interact. energy: -1.400 local terms energy: -260.597914 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1042.015910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.615910 (E_RNA) where: Base-Base interactions energy: -627.580 where: short stacking energy: -263.890 Base-Backbone interact. energy: -2.365 local terms energy: -253.670088 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -75.052 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -967.016403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.016403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.216403 (E_RNA) where: Base-Base interactions energy: -564.540 where: short stacking energy: -239.080 Base-Backbone interact. energy: -1.144 local terms energy: -246.532676 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: -154.800 (S_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: 358 Temperature: 1.150000 Total energy: -945.575385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.575385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.575385 (E_RNA) where: Base-Base interactions energy: -560.264 where: short stacking energy: -228.990 Base-Backbone interact. energy: -0.400 local terms energy: -231.911757 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -908.758212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.758212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.958212 (E_RNA) where: Base-Base interactions energy: -530.744 where: short stacking energy: -234.009 Base-Backbone interact. energy: 0.196 local terms energy: -223.410246 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -913.013839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.013839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.813839 (E_RNA) where: Base-Base interactions energy: -512.826 where: short stacking energy: -213.394 Base-Backbone interact. energy: 1.083 local terms energy: -250.070557 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -914.074528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.074528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.274528 (E_RNA) where: Base-Base interactions energy: -542.583 where: short stacking energy: -220.772 Base-Backbone interact. energy: -1.550 local terms energy: -215.141248 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -832.438998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.438998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.038998 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -198.341 Base-Backbone interact. energy: 0.780 local terms energy: -191.062303 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1141.633792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.633792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.033792 (E_RNA) where: Base-Base interactions energy: -696.303 where: short stacking energy: -291.437 Base-Backbone interact. energy: -0.819 local terms energy: -305.912152 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1157.146039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.146039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.946039 (E_RNA) where: Base-Base interactions energy: -723.255 where: short stacking energy: -293.994 Base-Backbone interact. energy: -0.645 local terms energy: -291.045588 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -91.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1055.187621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.187621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.587621 (E_RNA) where: Base-Base interactions energy: -626.366 where: short stacking energy: -263.760 Base-Backbone interact. energy: -0.682 local terms energy: -271.538970 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1072.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.895934 (E_RNA) where: Base-Base interactions energy: -618.417 where: short stacking energy: -268.791 Base-Backbone interact. energy: -0.120 local terms energy: -295.359466 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -87.090 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -999.254302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.254302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.654302 (E_RNA) where: Base-Base interactions energy: -584.044 where: short stacking energy: -247.972 Base-Backbone interact. energy: -0.929 local terms energy: -257.681156 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -937.964336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.964336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.364336 (E_RNA) where: Base-Base interactions energy: -527.205 where: short stacking energy: -234.136 Base-Backbone interact. energy: -0.567 local terms energy: -253.592410 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -927.128899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.128899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.728899 (E_RNA) where: Base-Base interactions energy: -536.140 where: short stacking energy: -205.545 Base-Backbone interact. energy: -1.206 local terms energy: -231.382789 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -917.173612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.173612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.373612 (E_RNA) where: Base-Base interactions energy: -546.367 where: short stacking energy: -218.199 Base-Backbone interact. energy: 1.901 local terms energy: -217.907402 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -869.481878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.481878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.681878 (E_RNA) where: Base-Base interactions energy: -495.972 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.198 local terms energy: -218.511916 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -813.007138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.007138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.207138 (E_RNA) where: Base-Base interactions energy: -448.948 where: short stacking energy: -172.042 Base-Backbone interact. energy: 1.521 local terms energy: -210.780260 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1139.308523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.308523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.508523 (E_RNA) where: Base-Base interactions energy: -687.097 where: short stacking energy: -289.384 Base-Backbone interact. energy: -0.741 local terms energy: -314.670940 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -90.749 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1104.918246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.718246 (E_RNA) where: Base-Base interactions energy: -665.927 where: short stacking energy: -275.242 Base-Backbone interact. energy: 1.746 local terms energy: -307.537497 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -85.510 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1080.279774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.879774 (E_RNA) where: Base-Base interactions energy: -649.608 where: short stacking energy: -279.713 Base-Backbone interact. energy: -1.002 local terms energy: -271.269245 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1039.561181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.561181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.161181 (E_RNA) where: Base-Base interactions energy: -615.519 where: short stacking energy: -266.926 Base-Backbone interact. energy: 0.833 local terms energy: -266.476079 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -981.906983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.906983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.306983 (E_RNA) where: Base-Base interactions energy: -594.508 where: short stacking energy: -251.729 Base-Backbone interact. energy: -0.576 local terms energy: -230.223472 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -930.465084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.465084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.065084 (E_RNA) where: Base-Base interactions energy: -539.286 where: short stacking energy: -235.027 Base-Backbone interact. energy: -0.898 local terms energy: -231.881661 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -950.985397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.985397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.585397 (E_RNA) where: Base-Base interactions energy: -559.684 where: short stacking energy: -225.198 Base-Backbone interact. energy: 0.306 local terms energy: -233.207262 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -58.483 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -939.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.628353 (E_RNA) where: Base-Base interactions energy: -561.764 where: short stacking energy: -231.601 Base-Backbone interact. energy: -0.503 local terms energy: -218.360971 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -885.719675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.719675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.119675 (E_RNA) where: Base-Base interactions energy: -499.802 where: short stacking energy: -200.461 Base-Backbone interact. energy: -0.907 local terms energy: -228.410323 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -810.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.570569 (E_RNA) where: Base-Base interactions energy: -462.556 where: short stacking energy: -169.105 Base-Backbone interact. energy: 1.629 local terms energy: -191.643347 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1137.165233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.165233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.565233 (E_RNA) where: Base-Base interactions energy: -700.454 where: short stacking energy: -288.304 Base-Backbone interact. energy: -0.756 local terms energy: -297.355213 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1088.943970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.943970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.343970 (E_RNA) where: Base-Base interactions energy: -634.652 where: short stacking energy: -274.929 Base-Backbone interact. energy: -0.508 local terms energy: -297.183858 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -82.291 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1098.663212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.663212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.863212 (E_RNA) where: Base-Base interactions energy: -665.430 where: short stacking energy: -292.445 Base-Backbone interact. energy: 1.044 local terms energy: -297.477410 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -43.571 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1042.603449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.603449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.203449 (E_RNA) where: Base-Base interactions energy: -601.662 where: short stacking energy: -259.399 Base-Backbone interact. energy: -0.880 local terms energy: -281.661159 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -79.507 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -990.254701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.254701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.654701 (E_RNA) where: Base-Base interactions energy: -593.004 where: short stacking energy: -256.641 Base-Backbone interact. energy: -0.396 local terms energy: -240.255437 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -961.619887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.619887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.019887 (E_RNA) where: Base-Base interactions energy: -565.645 where: short stacking energy: -219.562 Base-Backbone interact. energy: -1.282 local terms energy: -238.092315 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: -156.600 (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: 361 Temperature: 1.200000 Total energy: -913.156089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.156089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.356089 (E_RNA) where: Base-Base interactions energy: -514.906 where: short stacking energy: -209.418 Base-Backbone interact. energy: -0.899 local terms energy: -242.550569 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -910.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.888628 (E_RNA) where: Base-Base interactions energy: -511.137 where: short stacking energy: -220.342 Base-Backbone interact. energy: -0.933 local terms energy: -241.818973 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -881.062927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.062927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.062927 (E_RNA) where: Base-Base interactions energy: -499.815 where: short stacking energy: -199.271 Base-Backbone interact. energy: 0.325 local terms energy: -228.572409 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -864.951188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.951188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.551188 (E_RNA) where: Base-Base interactions energy: -471.267 where: short stacking energy: -183.203 Base-Backbone interact. energy: -2.977 local terms energy: -232.307354 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1143.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.560189 (E_RNA) where: Base-Base interactions energy: -702.551 where: short stacking energy: -298.751 Base-Backbone interact. energy: -2.541 local terms energy: -296.468351 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -84.895 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1104.405214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.005214 (E_RNA) where: Base-Base interactions energy: -649.017 where: short stacking energy: -280.837 Base-Backbone interact. energy: -0.519 local terms energy: -296.468344 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1047.418087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.418087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.018087 (E_RNA) where: Base-Base interactions energy: -621.167 where: short stacking energy: -261.867 Base-Backbone interact. energy: 0.823 local terms energy: -268.674101 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1081.155971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.155971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.355971 (E_RNA) where: Base-Base interactions energy: -676.970 where: short stacking energy: -298.723 Base-Backbone interact. energy: -0.314 local terms energy: -267.072002 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -985.400687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.400687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.800687 (E_RNA) where: Base-Base interactions energy: -578.552 where: short stacking energy: -216.844 Base-Backbone interact. energy: 0.088 local terms energy: -250.336365 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -996.467619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.467619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.067619 (E_RNA) where: Base-Base interactions energy: -585.791 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.341 local terms energy: -251.936299 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -932.410060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.410060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.010060 (E_RNA) where: Base-Base interactions energy: -556.709 where: short stacking energy: -219.783 Base-Backbone interact. energy: 0.416 local terms energy: -217.716897 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -898.753330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.753330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.153330 (E_RNA) where: Base-Base interactions energy: -511.729 where: short stacking energy: -226.796 Base-Backbone interact. energy: -1.664 local terms energy: -237.760075 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -826.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.161293 (E_RNA) where: Base-Base interactions energy: -461.059 where: short stacking energy: -177.413 Base-Backbone interact. energy: -2.103 local terms energy: -208.999015 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -830.933852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.933852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.533852 (E_RNA) where: Base-Base interactions energy: -467.840 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.520 local terms energy: -204.173740 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1133.807623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.807623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.407623 (E_RNA) where: Base-Base interactions energy: -686.618 where: short stacking energy: -291.299 Base-Backbone interact. energy: -0.341 local terms energy: -306.447863 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -84.618 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1093.617689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.617689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.217689 (E_RNA) where: Base-Base interactions energy: -647.040 where: short stacking energy: -277.769 Base-Backbone interact. energy: 0.177 local terms energy: -288.354533 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1024.995146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.995146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.395146 (E_RNA) where: Base-Base interactions energy: -595.637 where: short stacking energy: -261.444 Base-Backbone interact. energy: -1.553 local terms energy: -271.204850 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1030.421284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.421284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.821284 (E_RNA) where: Base-Base interactions energy: -622.612 where: short stacking energy: -250.098 Base-Backbone interact. energy: -0.242 local terms energy: -259.967171 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: -147.600 (S_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: -1055.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.654650 (E_RNA) where: Base-Base interactions energy: -655.794 where: short stacking energy: -274.210 Base-Backbone interact. energy: -0.033 local terms energy: -262.827909 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -80.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -991.461545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.461545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.861545 (E_RNA) where: Base-Base interactions energy: -581.711 where: short stacking energy: -237.245 Base-Backbone interact. energy: 2.868 local terms energy: -256.018043 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -892.024098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.024098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.224098 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -207.080 Base-Backbone interact. energy: 2.260 local terms energy: -225.418543 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -895.224447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.224447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.224447 (E_RNA) where: Base-Base interactions energy: -510.330 where: short stacking energy: -211.688 Base-Backbone interact. energy: -0.715 local terms energy: -231.179739 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -865.841586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.841586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.241586 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -203.252 Base-Backbone interact. energy: 1.091 local terms energy: -221.477340 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: -147.600 (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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -812.453370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.453370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.053370 (E_RNA) where: Base-Base interactions energy: -453.263 where: short stacking energy: -174.394 Base-Backbone interact. energy: -1.321 local terms energy: -208.470328 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1130.645945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.645945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.045945 (E_RNA) where: Base-Base interactions energy: -684.956 where: short stacking energy: -293.917 Base-Backbone interact. energy: -0.664 local terms energy: -306.425128 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1091.604474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.604474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.204474 (E_RNA) where: Base-Base interactions energy: -641.117 where: short stacking energy: -279.410 Base-Backbone interact. energy: 0.454 local terms energy: -292.541485 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1045.885887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.285887 (E_RNA) where: Base-Base interactions energy: -626.904 where: short stacking energy: -272.914 Base-Backbone interact. energy: -2.033 local terms energy: -260.348353 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1031.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.346330 (E_RNA) where: Base-Base interactions energy: -606.647 where: short stacking energy: -258.373 Base-Backbone interact. energy: -0.209 local terms energy: -269.490857 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1008.145379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.145379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.945379 (E_RNA) where: Base-Base interactions energy: -615.854 where: short stacking energy: -257.872 Base-Backbone interact. energy: 0.052 local terms energy: -259.143565 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -68.786 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -982.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.819785 (E_RNA) where: Base-Base interactions energy: -595.081 where: short stacking energy: -255.892 Base-Backbone interact. energy: -0.834 local terms energy: -227.904188 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -904.973424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.973424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.173424 (E_RNA) where: Base-Base interactions energy: -522.928 where: short stacking energy: -208.030 Base-Backbone interact. energy: -1.936 local terms energy: -225.309473 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -859.593154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.593154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.593154 (E_RNA) where: Base-Base interactions energy: -489.518 where: short stacking energy: -196.227 Base-Backbone interact. energy: -1.644 local terms energy: -215.431876 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -891.077055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.077055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.077055 (E_RNA) where: Base-Base interactions energy: -523.987 where: short stacking energy: -214.772 Base-Backbone interact. energy: -1.733 local terms energy: -212.357466 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -836.848775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.848775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.248775 (E_RNA) where: Base-Base interactions energy: -480.378 where: short stacking energy: -204.169 Base-Backbone interact. energy: 1.947 local terms energy: -201.817723 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1128.902432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.902432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.302432 (E_RNA) where: Base-Base interactions energy: -682.653 where: short stacking energy: -290.958 Base-Backbone interact. energy: -0.891 local terms energy: -306.758707 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -90.080 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1088.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.324498 (E_RNA) where: Base-Base interactions energy: -646.891 where: short stacking energy: -274.509 Base-Backbone interact. energy: 0.420 local terms energy: -285.853438 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -79.464 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1074.265606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.265606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.865606 (E_RNA) where: Base-Base interactions energy: -645.539 where: short stacking energy: -271.204 Base-Backbone interact. energy: -1.252 local terms energy: -269.074252 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1047.164206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.164206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.164206 (E_RNA) where: Base-Base interactions energy: -632.659 where: short stacking energy: -268.728 Base-Backbone interact. energy: -0.486 local terms energy: -279.018700 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1003.567012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.567012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.167012 (E_RNA) where: Base-Base interactions energy: -600.818 where: short stacking energy: -256.856 Base-Backbone interact. energy: -0.178 local terms energy: -244.170548 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -935.070332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.070332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.270332 (E_RNA) where: Base-Base interactions energy: -547.863 where: short stacking energy: -223.328 Base-Backbone interact. energy: 0.944 local terms energy: -233.351510 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -938.728298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.728298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.328298 (E_RNA) where: Base-Base interactions energy: -545.743 where: short stacking energy: -223.696 Base-Backbone interact. energy: 3.745 local terms energy: -238.330714 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -897.434870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.434870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.234870 (E_RNA) where: Base-Base interactions energy: -520.016 where: short stacking energy: -214.779 Base-Backbone interact. energy: 0.651 local terms energy: -226.869253 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -875.078412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.078412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.478412 (E_RNA) where: Base-Base interactions energy: -516.304 where: short stacking energy: -207.161 Base-Backbone interact. energy: -0.097 local terms energy: -202.077870 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -838.634473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.034473 (E_RNA) where: Base-Base interactions energy: -469.630 where: short stacking energy: -186.493 Base-Backbone interact. energy: -0.645 local terms energy: -211.759199 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1122.313794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.313794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.913794 (E_RNA) where: Base-Base interactions energy: -676.399 where: short stacking energy: -292.638 Base-Backbone interact. energy: 0.914 local terms energy: -306.429168 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -85.012 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1090.714283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.714283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.914283 (E_RNA) where: Base-Base interactions energy: -654.781 where: short stacking energy: -274.198 Base-Backbone interact. energy: -0.190 local terms energy: -280.943543 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -63.468 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1069.577121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.577121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.977121 (E_RNA) where: Base-Base interactions energy: -624.267 where: short stacking energy: -268.584 Base-Backbone interact. energy: -1.252 local terms energy: -287.458078 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -79.043 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1068.607382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.607382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.007382 (E_RNA) where: Base-Base interactions energy: -651.918 where: short stacking energy: -265.126 Base-Backbone interact. energy: -0.393 local terms energy: -286.696752 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: -129.600 (S_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: 366 Temperature: 1.100000 Total energy: -987.654014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.654014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.854014 (E_RNA) where: Base-Base interactions energy: -580.446 where: short stacking energy: -238.974 Base-Backbone interact. energy: -0.828 local terms energy: -251.580227 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -973.426277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.426277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.826277 (E_RNA) where: Base-Base interactions energy: -578.432 where: short stacking energy: -248.258 Base-Backbone interact. energy: -0.274 local terms energy: -238.119983 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -920.057365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.057365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.257365 (E_RNA) where: Base-Base interactions energy: -532.995 where: short stacking energy: -233.009 Base-Backbone interact. energy: -0.565 local terms energy: -231.696871 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -923.743217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.743217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.343217 (E_RNA) where: Base-Base interactions energy: -531.880 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.649 local terms energy: -232.813835 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -860.272821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.272821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.472821 (E_RNA) where: Base-Base interactions energy: -494.749 where: short stacking energy: -198.795 Base-Backbone interact. energy: -0.956 local terms energy: -209.767905 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -825.863873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.863873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063873 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -195.786 Base-Backbone interact. energy: -1.402 local terms energy: -211.450795 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1122.344322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.344322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.144322 (E_RNA) where: Base-Base interactions energy: -666.507 where: short stacking energy: -283.927 Base-Backbone interact. energy: -2.423 local terms energy: -311.214390 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -67.302 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1109.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.141833 (E_RNA) where: Base-Base interactions energy: -667.961 where: short stacking energy: -278.243 Base-Backbone interact. energy: -0.429 local terms energy: -282.751652 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -79.052 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1071.312057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.312057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.512057 (E_RNA) where: Base-Base interactions energy: -615.814 where: short stacking energy: -271.243 Base-Backbone interact. energy: -1.245 local terms energy: -299.452240 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: -154.800 (S_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: 367 Temperature: 1.050000 Total energy: -1079.181549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.181549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.181549 (E_RNA) where: Base-Base interactions energy: -656.102 where: short stacking energy: -279.281 Base-Backbone interact. energy: -0.167 local terms energy: -287.912849 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -84.214 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -974.651538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.651538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.251538 (E_RNA) where: Base-Base interactions energy: -561.390 where: short stacking energy: -236.552 Base-Backbone interact. energy: -0.210 local terms energy: -254.651036 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: -158.400 (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: 367 Temperature: 1.150000 Total energy: -981.474823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.474823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.074823 (E_RNA) where: Base-Base interactions energy: -578.090 where: short stacking energy: -235.586 Base-Backbone interact. energy: -0.445 local terms energy: -244.539755 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -899.857752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.857752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.457752 (E_RNA) where: Base-Base interactions energy: -510.608 where: short stacking energy: -213.041 Base-Backbone interact. energy: -0.897 local terms energy: -229.952325 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -930.979967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.979967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.579967 (E_RNA) where: Base-Base interactions energy: -539.336 where: short stacking energy: -229.880 Base-Backbone interact. energy: -0.550 local terms energy: -232.693575 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -851.335431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.335431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.335431 (E_RNA) where: Base-Base interactions energy: -485.223 where: short stacking energy: -186.307 Base-Backbone interact. energy: -2.075 local terms energy: -211.037540 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -882.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.618798 (E_RNA) where: Base-Base interactions energy: -505.489 where: short stacking energy: -201.451 Base-Backbone interact. energy: -1.743 local terms energy: -225.386875 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1113.781107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.781107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.181107 (E_RNA) where: Base-Base interactions energy: -675.399 where: short stacking energy: -264.811 Base-Backbone interact. energy: -1.212 local terms energy: -280.570311 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1100.644522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.644522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.444522 (E_RNA) where: Base-Base interactions energy: -659.716 where: short stacking energy: -286.654 Base-Backbone interact. energy: -2.102 local terms energy: -296.626267 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -84.388 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1078.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.561571 (E_RNA) where: Base-Base interactions energy: -644.843 where: short stacking energy: -280.119 Base-Backbone interact. energy: -0.459 local terms energy: -276.259755 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1090.655212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.655212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.855212 (E_RNA) where: Base-Base interactions energy: -664.031 where: short stacking energy: -282.864 Base-Backbone interact. energy: -0.841 local terms energy: -288.982909 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -89.497 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1010.209339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.209339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.809339 (E_RNA) where: Base-Base interactions energy: -594.592 where: short stacking energy: -255.636 Base-Backbone interact. energy: -0.788 local terms energy: -256.429138 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -78.083 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -952.047997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.047997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.247997 (E_RNA) where: Base-Base interactions energy: -548.262 where: short stacking energy: -231.360 Base-Backbone interact. energy: -1.058 local terms energy: -247.927853 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -939.653820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.653820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.853820 (E_RNA) where: Base-Base interactions energy: -556.359 where: short stacking energy: -242.203 Base-Backbone interact. energy: 2.825 local terms energy: -231.319432 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -873.325617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.325617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.525617 (E_RNA) where: Base-Base interactions energy: -490.433 where: short stacking energy: -209.283 Base-Backbone interact. energy: 0.013 local terms energy: -228.104981 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -851.337092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.337092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.537092 (E_RNA) where: Base-Base interactions energy: -481.278 where: short stacking energy: -182.878 Base-Backbone interact. energy: 0.033 local terms energy: -215.292767 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -854.876544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.876544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.076544 (E_RNA) where: Base-Base interactions energy: -483.599 where: short stacking energy: -195.448 Base-Backbone interact. energy: 0.078 local terms energy: -216.555011 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1125.548532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.548532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.148532 (E_RNA) where: Base-Base interactions energy: -690.221 where: short stacking energy: -280.695 Base-Backbone interact. energy: -0.764 local terms energy: -276.163992 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1115.221337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.221337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.421337 (E_RNA) where: Base-Base interactions energy: -665.502 where: short stacking energy: -276.126 Base-Backbone interact. energy: -0.852 local terms energy: -312.067931 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -86.443 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1071.969980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.969980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.569980 (E_RNA) where: Base-Base interactions energy: -641.386 where: short stacking energy: -275.222 Base-Backbone interact. energy: -0.738 local terms energy: -271.445638 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1088.695740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.695740 (E_RNA) where: Base-Base interactions energy: -657.044 where: short stacking energy: -266.437 Base-Backbone interact. energy: -1.338 local terms energy: -295.314125 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -76.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1005.843938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.843938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.043938 (E_RNA) where: Base-Base interactions energy: -585.461 where: short stacking energy: -252.282 Base-Backbone interact. energy: -1.095 local terms energy: -264.487864 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -946.762555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.762555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.762555 (E_RNA) where: Base-Base interactions energy: -572.299 where: short stacking energy: -227.544 Base-Backbone interact. energy: -0.695 local terms energy: -220.768039 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -939.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.571336 (E_RNA) where: Base-Base interactions energy: -545.493 where: short stacking energy: -231.322 Base-Backbone interact. energy: -0.458 local terms energy: -236.620152 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -873.801781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.801781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.801781 (E_RNA) where: Base-Base interactions energy: -503.124 where: short stacking energy: -210.766 Base-Backbone interact. energy: 0.308 local terms energy: -217.985818 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -847.718447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.718447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.318447 (E_RNA) where: Base-Base interactions energy: -467.387 where: short stacking energy: -175.891 Base-Backbone interact. energy: -0.777 local terms energy: -221.154683 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -858.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.750574 (E_RNA) where: Base-Base interactions energy: -481.271 where: short stacking energy: -193.144 Base-Backbone interact. energy: -0.578 local terms energy: -221.901408 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1118.529162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.529162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.329162 (E_RNA) where: Base-Base interactions energy: -682.491 where: short stacking energy: -285.150 Base-Backbone interact. energy: -2.491 local terms energy: -291.346909 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1128.359141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.759141 (E_RNA) where: Base-Base interactions energy: -677.425 where: short stacking energy: -287.699 Base-Backbone interact. energy: 0.092 local terms energy: -294.425539 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -84.834 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1072.279818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.279818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.479818 (E_RNA) where: Base-Base interactions energy: -644.998 where: short stacking energy: -268.306 Base-Backbone interact. energy: 0.234 local terms energy: -272.715988 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: -154.800 (S_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: 370 Temperature: 1.050000 Total energy: -1092.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.249455 (E_RNA) where: Base-Base interactions energy: -678.882 where: short stacking energy: -287.080 Base-Backbone interact. energy: -0.828 local terms energy: -275.538979 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1006.270195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.270195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.070195 (E_RNA) where: Base-Base interactions energy: -603.852 where: short stacking energy: -239.459 Base-Backbone interact. energy: -0.959 local terms energy: -250.259501 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -969.167826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.167826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.567826 (E_RNA) where: Base-Base interactions energy: -570.399 where: short stacking energy: -233.773 Base-Backbone interact. energy: -0.190 local terms energy: -241.978668 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -930.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.759150 (E_RNA) where: Base-Base interactions energy: -549.236 where: short stacking energy: -234.044 Base-Backbone interact. energy: 1.518 local terms energy: -226.040874 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -869.008361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.008361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.408361 (E_RNA) where: Base-Base interactions energy: -485.416 where: short stacking energy: -192.003 Base-Backbone interact. energy: 2.932 local terms energy: -229.924313 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -858.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.543000 (E_RNA) where: Base-Base interactions energy: -491.260 where: short stacking energy: -210.069 Base-Backbone interact. energy: 1.582 local terms energy: -211.865531 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -814.731595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.731595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.931595 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -178.147 Base-Backbone interact. energy: -1.090 local terms energy: -200.303537 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1120.991473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.991473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.391473 (E_RNA) where: Base-Base interactions energy: -674.936 where: short stacking energy: -274.272 Base-Backbone interact. energy: 1.446 local terms energy: -308.901569 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -83.361 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1120.380156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.380156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.780156 (E_RNA) where: Base-Base interactions energy: -677.336 where: short stacking energy: -292.506 Base-Backbone interact. energy: -1.481 local terms energy: -284.963043 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -81.315 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1057.362571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.362571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.962571 (E_RNA) where: Base-Base interactions energy: -632.333 where: short stacking energy: -277.883 Base-Backbone interact. energy: -0.580 local terms energy: -266.049233 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1067.752224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.752224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.952224 (E_RNA) where: Base-Base interactions energy: -643.311 where: short stacking energy: -260.887 Base-Backbone interact. energy: -0.186 local terms energy: -287.454918 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -996.727104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.727104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.127104 (E_RNA) where: Base-Base interactions energy: -590.605 where: short stacking energy: -244.622 Base-Backbone interact. energy: -0.914 local terms energy: -248.608209 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -967.296342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.296342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.896342 (E_RNA) where: Base-Base interactions energy: -560.746 where: short stacking energy: -228.184 Base-Backbone interact. energy: -0.544 local terms energy: -247.606535 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -936.579509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.579509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.179509 (E_RNA) where: Base-Base interactions energy: -544.516 where: short stacking energy: -231.015 Base-Backbone interact. energy: -0.195 local terms energy: -233.468930 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -912.155742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.155742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.955742 (E_RNA) where: Base-Base interactions energy: -562.429 where: short stacking energy: -237.328 Base-Backbone interact. energy: 0.576 local terms energy: -199.103207 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -870.701988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.701988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.901988 (E_RNA) where: Base-Base interactions energy: -524.897 where: short stacking energy: -212.488 Base-Backbone interact. energy: -0.117 local terms energy: -190.887707 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -817.176612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.176612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.976612 (E_RNA) where: Base-Base interactions energy: -469.951 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.392 local terms energy: -195.633706 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1112.147893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.147893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.547893 (E_RNA) where: Base-Base interactions energy: -679.129 where: short stacking energy: -274.708 Base-Backbone interact. energy: -0.596 local terms energy: -293.822688 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1116.552293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.552293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.952293 (E_RNA) where: Base-Base interactions energy: -687.155 where: short stacking energy: -284.874 Base-Backbone interact. energy: -0.536 local terms energy: -272.260348 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1068.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.267728 (E_RNA) where: Base-Base interactions energy: -636.599 where: short stacking energy: -288.844 Base-Backbone interact. energy: -1.011 local terms energy: -277.657487 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: -153.000 (S_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: 372 Temperature: 1.050000 Total energy: -1077.240936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.240936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.440936 (E_RNA) where: Base-Base interactions energy: -667.857 where: short stacking energy: -281.083 Base-Backbone interact. energy: -1.445 local terms energy: -271.139366 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1022.570148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.570148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.170148 (E_RNA) where: Base-Base interactions energy: -609.173 where: short stacking energy: -245.191 Base-Backbone interact. energy: 1.395 local terms energy: -256.391909 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -973.760153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.760153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.360153 (E_RNA) where: Base-Base interactions energy: -561.245 where: short stacking energy: -228.955 Base-Backbone interact. energy: -0.543 local terms energy: -253.572217 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -921.388055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.388055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.788055 (E_RNA) where: Base-Base interactions energy: -535.295 where: short stacking energy: -227.940 Base-Backbone interact. energy: -0.426 local terms energy: -229.067711 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -917.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.819299 (E_RNA) where: Base-Base interactions energy: -523.853 where: short stacking energy: -211.165 Base-Backbone interact. energy: 0.522 local terms energy: -237.488274 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -843.435215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.435215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.835215 (E_RNA) where: Base-Base interactions energy: -494.931 where: short stacking energy: -189.755 Base-Backbone interact. energy: -1.439 local terms energy: -190.465655 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -852.092493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.092493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.292493 (E_RNA) where: Base-Base interactions energy: -480.876 where: short stacking energy: -190.025 Base-Backbone interact. energy: -1.895 local terms energy: -214.521026 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1115.544674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.944674 (E_RNA) where: Base-Base interactions energy: -678.786 where: short stacking energy: -309.462 Base-Backbone interact. energy: -0.267 local terms energy: -297.891588 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -84.689 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1114.800885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.800885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.400885 (E_RNA) where: Base-Base interactions energy: -666.020 where: short stacking energy: -267.582 Base-Backbone interact. energy: -0.416 local terms energy: -289.964603 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1037.998851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.998851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.198851 (E_RNA) where: Base-Base interactions energy: -602.247 where: short stacking energy: -256.281 Base-Backbone interact. energy: 0.525 local terms energy: -281.477407 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: -154.800 (S_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: 373 Temperature: 1.050000 Total energy: -1074.854109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.854109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.654109 (E_RNA) where: Base-Base interactions energy: -661.045 where: short stacking energy: -276.579 Base-Backbone interact. energy: -0.918 local terms energy: -279.691606 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -44.368 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1030.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.637537 (E_RNA) where: Base-Base interactions energy: -610.873 where: short stacking energy: -252.076 Base-Backbone interact. energy: -0.208 local terms energy: -264.556618 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1002.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.780261 (E_RNA) where: Base-Base interactions energy: -587.133 where: short stacking energy: -242.176 Base-Backbone interact. energy: -0.425 local terms energy: -256.222562 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -965.218138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.218138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.418138 (E_RNA) where: Base-Base interactions energy: -552.322 where: short stacking energy: -237.837 Base-Backbone interact. energy: -0.355 local terms energy: -257.741285 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -876.077714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.077714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.277714 (E_RNA) where: Base-Base interactions energy: -495.910 where: short stacking energy: -198.315 Base-Backbone interact. energy: -1.258 local terms energy: -224.109557 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -854.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.840264 (E_RNA) where: Base-Base interactions energy: -483.027 where: short stacking energy: -196.114 Base-Backbone interact. energy: -1.160 local terms energy: -224.652914 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -815.767065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.767065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.967065 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -175.231 Base-Backbone interact. energy: 1.940 local terms energy: -214.488964 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1145.713238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.713238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.313238 (E_RNA) where: Base-Base interactions energy: -689.006 where: short stacking energy: -281.918 Base-Backbone interact. energy: -2.158 local terms energy: -296.149367 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -77.329 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1125.782330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.782330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.182330 (E_RNA) where: Base-Base interactions energy: -675.190 where: short stacking energy: -288.570 Base-Backbone interact. energy: 0.749 local terms energy: -312.740964 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1101.600703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.600703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.800703 (E_RNA) where: Base-Base interactions energy: -685.879 where: short stacking energy: -293.596 Base-Backbone interact. energy: 0.907 local terms energy: -279.828923 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -86.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1058.005002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.005002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.205002 (E_RNA) where: Base-Base interactions energy: -614.160 where: short stacking energy: -273.895 Base-Backbone interact. energy: -1.225 local terms energy: -287.820706 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1030.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.355732 (E_RNA) where: Base-Base interactions energy: -615.236 where: short stacking energy: -263.507 Base-Backbone interact. energy: 0.930 local terms energy: -263.049474 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -983.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.929229 (E_RNA) where: Base-Base interactions energy: -570.760 where: short stacking energy: -233.482 Base-Backbone interact. energy: 2.892 local terms energy: -259.060885 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -926.463838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.463838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.063838 (E_RNA) where: Base-Base interactions energy: -546.870 where: short stacking energy: -217.735 Base-Backbone interact. energy: -1.051 local terms energy: -220.142817 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -878.269175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.269175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.469175 (E_RNA) where: Base-Base interactions energy: -494.017 where: short stacking energy: -204.884 Base-Backbone interact. energy: 3.983 local terms energy: -233.435467 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -909.592624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.592624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.392624 (E_RNA) where: Base-Base interactions energy: -517.398 where: short stacking energy: -209.169 Base-Backbone interact. energy: -0.565 local terms energy: -240.428764 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -801.793203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.793203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.193203 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.629 local terms energy: -206.487440 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1126.241823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.241823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.641823 (E_RNA) where: Base-Base interactions energy: -671.284 where: short stacking energy: -274.784 Base-Backbone interact. energy: -0.402 local terms energy: -297.955094 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1128.532396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.532396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.732396 (E_RNA) where: Base-Base interactions energy: -690.820 where: short stacking energy: -289.346 Base-Backbone interact. energy: -0.398 local terms energy: -300.514911 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -81.927 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1097.274477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.274477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.874477 (E_RNA) where: Base-Base interactions energy: -665.409 where: short stacking energy: -288.746 Base-Backbone interact. energy: 1.226 local terms energy: -292.692395 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -88.895 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1057.128896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.128896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.728896 (E_RNA) where: Base-Base interactions energy: -619.126 where: short stacking energy: -257.295 Base-Backbone interact. energy: -0.875 local terms energy: -287.727514 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: -149.400 (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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1003.772759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.772759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.372759 (E_RNA) where: Base-Base interactions energy: -588.159 where: short stacking energy: -254.692 Base-Backbone interact. energy: -1.117 local terms energy: -256.097352 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -991.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.827584 (E_RNA) where: Base-Base interactions energy: -571.021 where: short stacking energy: -227.196 Base-Backbone interact. energy: -0.200 local terms energy: -261.606292 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -954.777747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.777747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.977747 (E_RNA) where: Base-Base interactions energy: -563.886 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.740 local terms energy: -235.351890 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -877.259804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.259804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.259804 (E_RNA) where: Base-Base interactions energy: -483.384 where: short stacking energy: -203.584 Base-Backbone interact. energy: -0.483 local terms energy: -240.391999 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -890.264156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.264156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.664156 (E_RNA) where: Base-Base interactions energy: -523.160 where: short stacking energy: -198.736 Base-Backbone interact. energy: -1.067 local terms energy: -209.438037 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -819.176372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.176372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.776372 (E_RNA) where: Base-Base interactions energy: -462.919 where: short stacking energy: -168.801 Base-Backbone interact. energy: -1.869 local terms energy: -195.988295 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1148.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.063051 (E_RNA) where: Base-Base interactions energy: -719.088 where: short stacking energy: -299.512 Base-Backbone interact. energy: -0.322 local terms energy: -292.653817 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1126.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.793257 (E_RNA) where: Base-Base interactions energy: -683.621 where: short stacking energy: -284.138 Base-Backbone interact. energy: -1.109 local terms energy: -283.062984 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -59.689 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1093.703282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.703282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.503282 (E_RNA) where: Base-Base interactions energy: -661.934 where: short stacking energy: -288.090 Base-Backbone interact. energy: -0.643 local terms energy: -288.925841 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -84.969 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1029.963703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.963703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.163703 (E_RNA) where: Base-Base interactions energy: -592.905 where: short stacking energy: -249.631 Base-Backbone interact. energy: -2.189 local terms energy: -280.069227 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -75.672 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1017.139094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.139094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.739094 (E_RNA) where: Base-Base interactions energy: -602.769 where: short stacking energy: -255.071 Base-Backbone interact. energy: -2.603 local terms energy: -253.367183 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -969.657302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.657302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.857302 (E_RNA) where: Base-Base interactions energy: -551.576 where: short stacking energy: -227.147 Base-Backbone interact. energy: -2.438 local terms energy: -260.842481 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -877.643814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.643814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.043814 (E_RNA) where: Base-Base interactions energy: -492.969 where: short stacking energy: -210.582 Base-Backbone interact. energy: 0.141 local terms energy: -228.215538 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -947.816534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.816534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.016534 (E_RNA) where: Base-Base interactions energy: -550.019 where: short stacking energy: -235.057 Base-Backbone interact. energy: -1.132 local terms energy: -241.865257 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -862.238473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.238473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.438473 (E_RNA) where: Base-Base interactions energy: -493.634 where: short stacking energy: -207.318 Base-Backbone interact. energy: 0.930 local terms energy: -214.734497 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -849.307458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.307458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.707458 (E_RNA) where: Base-Base interactions energy: -469.405 where: short stacking energy: -190.970 Base-Backbone interact. energy: -3.081 local terms energy: -229.221284 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1136.317272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.317272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.517272 (E_RNA) where: Base-Base interactions energy: -697.883 where: short stacking energy: -295.264 Base-Backbone interact. energy: -2.771 local terms energy: -298.863082 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1113.603181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.203181 (E_RNA) where: Base-Base interactions energy: -683.842 where: short stacking energy: -293.459 Base-Backbone interact. energy: -0.347 local terms energy: -289.013964 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -85.473 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1097.582183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.582183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.782183 (E_RNA) where: Base-Base interactions energy: -657.606 where: short stacking energy: -268.069 Base-Backbone interact. energy: -2.403 local terms energy: -282.773795 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1029.624675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.624675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.024675 (E_RNA) where: Base-Base interactions energy: -609.157 where: short stacking energy: -251.961 Base-Backbone interact. energy: -1.252 local terms energy: -262.616068 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1020.334136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.334136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.734136 (E_RNA) where: Base-Base interactions energy: -582.422 where: short stacking energy: -243.368 Base-Backbone interact. energy: -1.163 local terms energy: -280.149849 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -950.229010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.229010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.829010 (E_RNA) where: Base-Base interactions energy: -558.379 where: short stacking energy: -220.880 Base-Backbone interact. energy: -1.827 local terms energy: -231.622782 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -882.569750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.569750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.969750 (E_RNA) where: Base-Base interactions energy: -500.999 where: short stacking energy: -211.748 Base-Backbone interact. energy: -0.852 local terms energy: -224.118757 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -889.309896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.309896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.309896 (E_RNA) where: Base-Base interactions energy: -504.940 where: short stacking energy: -211.113 Base-Backbone interact. energy: -0.751 local terms energy: -230.618727 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -896.006523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.006523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.006523 (E_RNA) where: Base-Base interactions energy: -524.152 where: short stacking energy: -218.773 Base-Backbone interact. energy: -0.586 local terms energy: -218.268510 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -830.487495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.487495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.887495 (E_RNA) where: Base-Base interactions energy: -472.717 where: short stacking energy: -199.760 Base-Backbone interact. energy: -0.954 local terms energy: -200.216629 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1156.047709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.047709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.247709 (E_RNA) where: Base-Base interactions energy: -718.871 where: short stacking energy: -311.215 Base-Backbone interact. energy: -0.839 local terms energy: -299.537526 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1118.841439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.841439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.041439 (E_RNA) where: Base-Base interactions energy: -693.117 where: short stacking energy: -292.728 Base-Backbone interact. energy: -0.111 local terms energy: -288.813727 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -86.039 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1119.217049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.217049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.817049 (E_RNA) where: Base-Base interactions energy: -678.150 where: short stacking energy: -280.059 Base-Backbone interact. energy: -0.634 local terms energy: -282.032796 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -80.216 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1039.445440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.445440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.645440 (E_RNA) where: Base-Base interactions energy: -613.686 where: short stacking energy: -271.879 Base-Backbone interact. energy: -0.729 local terms energy: -270.230429 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1031.017114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.017114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.217114 (E_RNA) where: Base-Base interactions energy: -614.699 where: short stacking energy: -260.115 Base-Backbone interact. energy: -1.857 local terms energy: -259.661072 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -930.409966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.409966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.609966 (E_RNA) where: Base-Base interactions energy: -549.978 where: short stacking energy: -221.374 Base-Backbone interact. energy: -0.306 local terms energy: -225.326267 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -876.694300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.694300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.894300 (E_RNA) where: Base-Base interactions energy: -498.625 where: short stacking energy: -179.384 Base-Backbone interact. energy: -0.408 local terms energy: -222.861873 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -863.843494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.843494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.843494 (E_RNA) where: Base-Base interactions energy: -499.680 where: short stacking energy: -191.874 Base-Backbone interact. energy: 5.045 local terms energy: -216.207960 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -836.430159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.430159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.030159 (E_RNA) where: Base-Base interactions energy: -489.616 where: short stacking energy: -189.786 Base-Backbone interact. energy: -1.503 local terms energy: -186.911352 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: -158.400 (S_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: 378 Temperature: 1.350000 Total energy: -849.615669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.615669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.015669 (E_RNA) where: Base-Base interactions energy: -493.200 where: short stacking energy: -196.300 Base-Backbone interact. energy: 0.906 local terms energy: -200.721911 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1149.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.887192 (E_RNA) where: Base-Base interactions energy: -703.920 where: short stacking energy: -295.309 Base-Backbone interact. energy: 1.371 local terms energy: -310.338264 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1117.986868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.986868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.586868 (E_RNA) where: Base-Base interactions energy: -676.306 where: short stacking energy: -305.242 Base-Backbone interact. energy: 0.684 local terms energy: -301.964402 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -85.766 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1092.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.068649 (E_RNA) where: Base-Base interactions energy: -650.200 where: short stacking energy: -271.845 Base-Backbone interact. energy: -0.482 local terms energy: -288.386250 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1024.551071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.551071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.951071 (E_RNA) where: Base-Base interactions energy: -607.911 where: short stacking energy: -242.320 Base-Backbone interact. energy: -1.499 local terms energy: -258.540449 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1021.826726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.826726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.226726 (E_RNA) where: Base-Base interactions energy: -611.680 where: short stacking energy: -261.194 Base-Backbone interact. energy: -2.666 local terms energy: -250.880128 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -938.374634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.374634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.974634 (E_RNA) where: Base-Base interactions energy: -553.213 where: short stacking energy: -218.194 Base-Backbone interact. energy: -0.959 local terms energy: -225.802748 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -913.439951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.439951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.039951 (E_RNA) where: Base-Base interactions energy: -532.527 where: short stacking energy: -222.942 Base-Backbone interact. energy: -1.254 local terms energy: -230.258710 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: -149.400 (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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -899.870985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.870985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.070985 (E_RNA) where: Base-Base interactions energy: -510.749 where: short stacking energy: -199.439 Base-Backbone interact. energy: -1.496 local terms energy: -232.826040 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -866.166078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.166078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.766078 (E_RNA) where: Base-Base interactions energy: -512.207 where: short stacking energy: -199.805 Base-Backbone interact. energy: 1.661 local terms energy: -206.220426 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: -149.400 (S_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: 379 Temperature: 1.350000 Total energy: -857.650304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.650304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.650304 (E_RNA) where: Base-Base interactions energy: -476.831 where: short stacking energy: -190.145 Base-Backbone interact. energy: -2.214 local terms energy: -225.606043 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1140.849875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.849875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.649875 (E_RNA) where: Base-Base interactions energy: -705.417 where: short stacking energy: -308.845 Base-Backbone interact. energy: -1.530 local terms energy: -300.702835 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -89.587 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1109.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.817004 (E_RNA) where: Base-Base interactions energy: -671.287 where: short stacking energy: -292.893 Base-Backbone interact. energy: -0.321 local terms energy: -299.208782 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1109.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.871457 (E_RNA) where: Base-Base interactions energy: -660.058 where: short stacking energy: -272.076 Base-Backbone interact. energy: -0.526 local terms energy: -294.287780 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -77.063 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1029.009189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.009189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.809189 (E_RNA) where: Base-Base interactions energy: -608.111 where: short stacking energy: -258.051 Base-Backbone interact. energy: -0.275 local terms energy: -269.423310 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: -151.200 (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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -986.376939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.376939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.976939 (E_RNA) where: Base-Base interactions energy: -571.648 where: short stacking energy: -240.730 Base-Backbone interact. energy: -0.013 local terms energy: -256.315615 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -963.859802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.859802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.259802 (E_RNA) where: Base-Base interactions energy: -573.910 where: short stacking energy: -238.358 Base-Backbone interact. energy: -1.697 local terms energy: -231.653770 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: -156.600 (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: 380 Temperature: 1.200000 Total energy: -891.033669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.033669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.433669 (E_RNA) where: Base-Base interactions energy: -501.329 where: short stacking energy: -203.053 Base-Backbone interact. energy: -0.831 local terms energy: -232.273318 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -897.399726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.399726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.999726 (E_RNA) where: Base-Base interactions energy: -534.854 where: short stacking energy: -208.028 Base-Backbone interact. energy: -0.580 local terms energy: -203.564842 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -867.449110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.449110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.649110 (E_RNA) where: Base-Base interactions energy: -490.639 where: short stacking energy: -201.590 Base-Backbone interact. energy: -0.162 local terms energy: -221.847633 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -860.102838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.502838 (E_RNA) where: Base-Base interactions energy: -490.226 where: short stacking energy: -186.592 Base-Backbone interact. energy: -0.930 local terms energy: -212.346587 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1144.507142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.507142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.507142 (E_RNA) where: Base-Base interactions energy: -705.360 where: short stacking energy: -295.053 Base-Backbone interact. energy: -1.194 local terms energy: -302.953797 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1126.438524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.438524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.038524 (E_RNA) where: Base-Base interactions energy: -670.582 where: short stacking energy: -276.459 Base-Backbone interact. energy: 0.046 local terms energy: -297.502950 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1092.736090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.736090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.336090 (E_RNA) where: Base-Base interactions energy: -660.542 where: short stacking energy: -278.870 Base-Backbone interact. energy: -1.283 local terms energy: -290.510761 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1033.460632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.460632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.460632 (E_RNA) where: Base-Base interactions energy: -605.602 where: short stacking energy: -263.101 Base-Backbone interact. energy: 0.861 local terms energy: -275.720111 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -987.453412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.453412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.853412 (E_RNA) where: Base-Base interactions energy: -599.661 where: short stacking energy: -250.460 Base-Backbone interact. energy: -0.609 local terms energy: -230.583978 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -964.072166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.072166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.872166 (E_RNA) where: Base-Base interactions energy: -558.109 where: short stacking energy: -229.978 Base-Backbone interact. energy: -0.858 local terms energy: -253.905762 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -903.382226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.382226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.982226 (E_RNA) where: Base-Base interactions energy: -502.246 where: short stacking energy: -211.970 Base-Backbone interact. energy: -0.592 local terms energy: -242.143996 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -869.786085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.786085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.386085 (E_RNA) where: Base-Base interactions energy: -505.661 where: short stacking energy: -206.455 Base-Backbone interact. energy: 0.812 local terms energy: -206.537493 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -859.343806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.343806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.543806 (E_RNA) where: Base-Base interactions energy: -507.698 where: short stacking energy: -202.694 Base-Backbone interact. energy: 1.885 local terms energy: -198.731467 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -860.826431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.826431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.426431 (E_RNA) where: Base-Base interactions energy: -487.351 where: short stacking energy: -200.610 Base-Backbone interact. energy: 1.021 local terms energy: -216.096550 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1119.018264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.018264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.618264 (E_RNA) where: Base-Base interactions energy: -679.545 where: short stacking energy: -287.472 Base-Backbone interact. energy: -0.966 local terms energy: -280.106889 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1125.516563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.516563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.716563 (E_RNA) where: Base-Base interactions energy: -702.998 where: short stacking energy: -290.023 Base-Backbone interact. energy: -0.276 local terms energy: -285.442084 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1097.763627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.763627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.163627 (E_RNA) where: Base-Base interactions energy: -651.307 where: short stacking energy: -280.826 Base-Backbone interact. energy: -0.935 local terms energy: -306.922065 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -92.214 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1027.753942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.753942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.153942 (E_RNA) where: Base-Base interactions energy: -612.502 where: short stacking energy: -262.022 Base-Backbone interact. energy: -0.424 local terms energy: -258.227989 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: -156.600 (S_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: 382 Temperature: 1.100000 Total energy: -981.355052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.355052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.955052 (E_RNA) where: Base-Base interactions energy: -590.666 where: short stacking energy: -236.045 Base-Backbone interact. energy: 0.026 local terms energy: -232.314261 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -958.913874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.913874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.913874 (E_RNA) where: Base-Base interactions energy: -547.643 where: short stacking energy: -227.411 Base-Backbone interact. energy: -0.291 local terms energy: -257.979778 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -928.459939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.459939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.659939 (E_RNA) where: Base-Base interactions energy: -536.924 where: short stacking energy: -214.189 Base-Backbone interact. energy: 2.297 local terms energy: -239.032943 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -911.351816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.351816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.551816 (E_RNA) where: Base-Base interactions energy: -522.344 where: short stacking energy: -223.803 Base-Backbone interact. energy: 0.145 local terms energy: -234.352602 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -868.210810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.210810 (E_RNA) where: Base-Base interactions energy: -501.632 where: short stacking energy: -201.095 Base-Backbone interact. energy: 0.056 local terms energy: -213.634909 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -817.876642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.876642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.476642 (E_RNA) where: Base-Base interactions energy: -466.427 where: short stacking energy: -172.669 Base-Backbone interact. energy: 5.066 local terms energy: -198.116256 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1113.409681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.409681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.009681 (E_RNA) where: Base-Base interactions energy: -666.109 where: short stacking energy: -273.440 Base-Backbone interact. energy: -1.522 local terms energy: -287.378704 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1123.969023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.969023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.369023 (E_RNA) where: Base-Base interactions energy: -683.251 where: short stacking energy: -294.683 Base-Backbone interact. energy: 1.388 local terms energy: -303.506046 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1111.173915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.173915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.173915 (E_RNA) where: Base-Base interactions energy: -675.170 where: short stacking energy: -289.705 Base-Backbone interact. energy: 0.794 local terms energy: -301.797623 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -87.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1042.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.012620 (E_RNA) where: Base-Base interactions energy: -618.031 where: short stacking energy: -246.336 Base-Backbone interact. energy: 1.977 local terms energy: -271.958163 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -952.907637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.907637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.307637 (E_RNA) where: Base-Base interactions energy: -551.469 where: short stacking energy: -219.887 Base-Backbone interact. energy: 2.246 local terms energy: -247.084934 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -982.820218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.820218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.420218 (E_RNA) where: Base-Base interactions energy: -573.174 where: short stacking energy: -231.509 Base-Backbone interact. energy: -0.825 local terms energy: -250.420814 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -934.544645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.544645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.144645 (E_RNA) where: Base-Base interactions energy: -528.409 where: short stacking energy: -215.774 Base-Backbone interact. energy: -0.682 local terms energy: -247.053784 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -906.201719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.201719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.001719 (E_RNA) where: Base-Base interactions energy: -518.220 where: short stacking energy: -216.719 Base-Backbone interact. energy: -0.709 local terms energy: -236.072728 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -856.793363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.793363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.993363 (E_RNA) where: Base-Base interactions energy: -489.742 where: short stacking energy: -194.592 Base-Backbone interact. energy: -1.442 local terms energy: -210.809862 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -840.546142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.546142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.146142 (E_RNA) where: Base-Base interactions energy: -475.981 where: short stacking energy: -195.108 Base-Backbone interact. energy: 2.193 local terms energy: -208.358158 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1122.616343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.616343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.016343 (E_RNA) where: Base-Base interactions energy: -672.562 where: short stacking energy: -274.953 Base-Backbone interact. energy: 1.032 local terms energy: -294.486949 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1117.209157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.209157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.609157 (E_RNA) where: Base-Base interactions energy: -668.301 where: short stacking energy: -280.720 Base-Backbone interact. energy: -0.907 local terms energy: -309.400919 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -91.747 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1088.394331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.394331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.594331 (E_RNA) where: Base-Base interactions energy: -645.906 where: short stacking energy: -266.229 Base-Backbone interact. energy: -1.901 local terms energy: -303.787818 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1037.834811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.834811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.834811 (E_RNA) where: Base-Base interactions energy: -608.272 where: short stacking energy: -253.862 Base-Backbone interact. energy: -0.889 local terms energy: -275.673341 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -46.571 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1038.055113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.055113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.255113 (E_RNA) where: Base-Base interactions energy: -628.468 where: short stacking energy: -269.301 Base-Backbone interact. energy: 0.344 local terms energy: -255.131190 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -59.877 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: -154.800 (S_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: 384 Temperature: 1.150000 Total energy: -944.330167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.330167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.730167 (E_RNA) where: Base-Base interactions energy: -540.933 where: short stacking energy: -213.898 Base-Backbone interact. energy: -1.560 local terms energy: -245.237413 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: -156.600 (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: 384 Temperature: 1.200000 Total energy: -931.957304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.957304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.357304 (E_RNA) where: Base-Base interactions energy: -545.627 where: short stacking energy: -234.411 Base-Backbone interact. energy: -1.831 local terms energy: -227.899024 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -891.456575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.456575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.456575 (E_RNA) where: Base-Base interactions energy: -528.494 where: short stacking energy: -206.491 Base-Backbone interact. energy: -0.662 local terms energy: -209.300449 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -827.390851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.390851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.190851 (E_RNA) where: Base-Base interactions energy: -451.144 where: short stacking energy: -181.082 Base-Backbone interact. energy: -1.687 local terms energy: -223.359590 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -842.670807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.670807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.870807 (E_RNA) where: Base-Base interactions energy: -473.809 where: short stacking energy: -184.645 Base-Backbone interact. energy: -0.638 local terms energy: -213.424193 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1121.603454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.603454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.803454 (E_RNA) where: Base-Base interactions energy: -678.226 where: short stacking energy: -280.657 Base-Backbone interact. energy: 0.570 local terms energy: -289.147624 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1101.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.598293 (E_RNA) where: Base-Base interactions energy: -668.389 where: short stacking energy: -278.479 Base-Backbone interact. energy: -1.553 local terms energy: -294.656298 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -84.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1093.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.571156 (E_RNA) where: Base-Base interactions energy: -677.918 where: short stacking energy: -290.799 Base-Backbone interact. energy: -0.874 local terms energy: -281.778593 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -86.430 Dist. restrs. and SS energy: -133.200 (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: 385 Temperature: 1.050000 Total energy: -1030.408355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.408355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.808355 (E_RNA) where: Base-Base interactions energy: -603.832 where: short stacking energy: -260.390 Base-Backbone interact. energy: -0.306 local terms energy: -269.670507 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: -156.600 (S_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: -1011.519278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.519278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.919278 (E_RNA) where: Base-Base interactions energy: -610.286 where: short stacking energy: -262.369 Base-Backbone interact. energy: -0.828 local terms energy: -243.805488 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -905.357976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.357976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.757976 (E_RNA) where: Base-Base interactions energy: -516.892 where: short stacking energy: -204.787 Base-Backbone interact. energy: -0.578 local terms energy: -231.287139 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -927.217680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.217680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.817680 (E_RNA) where: Base-Base interactions energy: -544.225 where: short stacking energy: -226.636 Base-Backbone interact. energy: -1.563 local terms energy: -223.029785 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -903.650851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.650851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.850851 (E_RNA) where: Base-Base interactions energy: -522.041 where: short stacking energy: -223.754 Base-Backbone interact. energy: -1.339 local terms energy: -225.471109 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -847.280532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.280532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.680532 (E_RNA) where: Base-Base interactions energy: -491.604 where: short stacking energy: -193.405 Base-Backbone interact. energy: 1.160 local terms energy: -200.236149 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -823.346317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.346317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.946317 (E_RNA) where: Base-Base interactions energy: -469.750 where: short stacking energy: -172.106 Base-Backbone interact. energy: -1.529 local terms energy: -193.667442 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1118.767982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.767982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.167982 (E_RNA) where: Base-Base interactions energy: -669.536 where: short stacking energy: -287.899 Base-Backbone interact. energy: -0.248 local terms energy: -292.383467 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -64.991 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1101.592181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.592181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.792181 (E_RNA) where: Base-Base interactions energy: -675.360 where: short stacking energy: -276.005 Base-Backbone interact. energy: -1.677 local terms energy: -287.754529 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -80.033 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1078.104825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.104825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.504825 (E_RNA) where: Base-Base interactions energy: -653.246 where: short stacking energy: -269.878 Base-Backbone interact. energy: 0.104 local terms energy: -286.362623 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1066.745408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.745408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.945408 (E_RNA) where: Base-Base interactions energy: -633.773 where: short stacking energy: -266.854 Base-Backbone interact. energy: -1.152 local terms energy: -277.020595 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -74.358 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -996.336439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.336439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.936439 (E_RNA) where: Base-Base interactions energy: -567.464 where: short stacking energy: -253.855 Base-Backbone interact. energy: -0.333 local terms energy: -270.139978 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: -158.400 (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: 386 Temperature: 1.150000 Total energy: -986.053996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.053996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.453996 (E_RNA) where: Base-Base interactions energy: -580.303 where: short stacking energy: -250.415 Base-Backbone interact. energy: -1.216 local terms energy: -247.934766 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: -156.600 (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: 386 Temperature: 1.200000 Total energy: -911.086193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.086193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.486193 (E_RNA) where: Base-Base interactions energy: -548.215 where: short stacking energy: -196.507 Base-Backbone interact. energy: -2.362 local terms energy: -203.909551 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -864.496410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.496410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.496410 (E_RNA) where: Base-Base interactions energy: -499.562 where: short stacking energy: -201.712 Base-Backbone interact. energy: 0.373 local terms energy: -212.307798 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -862.110287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.110287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.510287 (E_RNA) where: Base-Base interactions energy: -489.844 where: short stacking energy: -203.911 Base-Backbone interact. energy: -0.799 local terms energy: -214.866979 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -843.667020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.667020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.067020 (E_RNA) where: Base-Base interactions energy: -472.128 where: short stacking energy: -185.925 Base-Backbone interact. energy: -1.324 local terms energy: -213.615038 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1124.092496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.092496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.292496 (E_RNA) where: Base-Base interactions energy: -669.334 where: short stacking energy: -289.073 Base-Backbone interact. energy: -1.918 local terms energy: -298.041169 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -82.357 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1078.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.536200 (E_RNA) where: Base-Base interactions energy: -650.575 where: short stacking energy: -280.670 Base-Backbone interact. energy: -1.955 local terms energy: -286.006935 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1089.762612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.762612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.962612 (E_RNA) where: Base-Base interactions energy: -667.689 where: short stacking energy: -290.172 Base-Backbone interact. energy: 1.571 local terms energy: -286.844682 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1014.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.279430 (E_RNA) where: Base-Base interactions energy: -596.243 where: short stacking energy: -259.876 Base-Backbone interact. energy: -1.047 local terms energy: -261.989058 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -61.521 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -995.076498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.076498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.676498 (E_RNA) where: Base-Base interactions energy: -580.304 where: short stacking energy: -226.002 Base-Backbone interact. energy: -1.266 local terms energy: -255.106572 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: -158.400 (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: 387 Temperature: 1.150000 Total energy: -980.830556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.830556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.230556 (E_RNA) where: Base-Base interactions energy: -573.400 where: short stacking energy: -243.386 Base-Backbone interact. energy: -0.152 local terms energy: -250.678498 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: -156.600 (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: 387 Temperature: 1.200000 Total energy: -918.207610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.207610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.607610 (E_RNA) where: Base-Base interactions energy: -522.928 where: short stacking energy: -215.840 Base-Backbone interact. energy: -1.491 local terms energy: -237.188736 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -851.422817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.422817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.822817 (E_RNA) where: Base-Base interactions energy: -482.571 where: short stacking energy: -207.568 Base-Backbone interact. energy: -0.314 local terms energy: -211.937902 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -833.310100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.310100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.710100 (E_RNA) where: Base-Base interactions energy: -471.904 where: short stacking energy: -179.517 Base-Backbone interact. energy: -1.618 local terms energy: -203.188566 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -833.084287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.084287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.284287 (E_RNA) where: Base-Base interactions energy: -497.684 where: short stacking energy: -196.382 Base-Backbone interact. energy: -1.431 local terms energy: -179.168816 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1140.601875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.601875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.201875 (E_RNA) where: Base-Base interactions energy: -674.346 where: short stacking energy: -277.416 Base-Backbone interact. energy: -0.371 local terms energy: -307.484958 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1100.995770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.995770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.795770 (E_RNA) where: Base-Base interactions energy: -658.654 where: short stacking energy: -286.729 Base-Backbone interact. energy: -1.022 local terms energy: -299.119453 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1083.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.482270 (E_RNA) where: Base-Base interactions energy: -665.824 where: short stacking energy: -273.671 Base-Backbone interact. energy: 0.271 local terms energy: -282.929327 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1037.375855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.375855 (E_RNA) where: Base-Base interactions energy: -616.452 where: short stacking energy: -262.493 Base-Backbone interact. energy: -1.034 local terms energy: -266.890113 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1014.266229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.266229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.666229 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -251.183 Base-Backbone interact. energy: -0.467 local terms energy: -271.232085 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -953.804503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.804503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.204503 (E_RNA) where: Base-Base interactions energy: -559.545 where: short stacking energy: -242.421 Base-Backbone interact. energy: -0.848 local terms energy: -236.811023 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -943.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.582714 (E_RNA) where: Base-Base interactions energy: -559.636 where: short stacking energy: -226.147 Base-Backbone interact. energy: -1.013 local terms energy: -225.932901 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -877.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.989038 (E_RNA) where: Base-Base interactions energy: -503.941 where: short stacking energy: -199.279 Base-Backbone interact. energy: -1.223 local terms energy: -213.824503 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -871.872864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.872864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.072864 (E_RNA) where: Base-Base interactions energy: -497.301 where: short stacking energy: -184.035 Base-Backbone interact. energy: 2.689 local terms energy: -222.460395 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -836.714236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.714236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.914236 (E_RNA) where: Base-Base interactions energy: -488.217 where: short stacking energy: -190.402 Base-Backbone interact. energy: 1.396 local terms energy: -195.092929 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1123.802410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.402410 (E_RNA) where: Base-Base interactions energy: -673.652 where: short stacking energy: -283.549 Base-Backbone interact. energy: 0.338 local terms energy: -292.087618 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1094.182390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.182390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.782390 (E_RNA) where: Base-Base interactions energy: -671.249 where: short stacking energy: -293.441 Base-Backbone interact. energy: -0.579 local terms energy: -281.954599 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -86.547 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1067.035203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.035203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.235203 (E_RNA) where: Base-Base interactions energy: -647.949 where: short stacking energy: -266.259 Base-Backbone interact. energy: -0.163 local terms energy: -282.122452 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1008.544969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.544969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.944969 (E_RNA) where: Base-Base interactions energy: -591.745 where: short stacking energy: -256.303 Base-Backbone interact. energy: -0.154 local terms energy: -260.045655 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: -156.600 (S_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: 389 Temperature: 1.100000 Total energy: -1011.446793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.446793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.046793 (E_RNA) where: Base-Base interactions energy: -595.240 where: short stacking energy: -251.915 Base-Backbone interact. energy: -1.167 local terms energy: -256.640243 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: -158.400 (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: 389 Temperature: 1.150000 Total energy: -956.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.898082 (E_RNA) where: Base-Base interactions energy: -546.462 where: short stacking energy: -214.398 Base-Backbone interact. energy: -1.284 local terms energy: -250.152318 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -913.363402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.363402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.563402 (E_RNA) where: Base-Base interactions energy: -525.758 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.147 local terms energy: -232.658059 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -941.474155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.474155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.074155 (E_RNA) where: Base-Base interactions energy: -553.638 where: short stacking energy: -223.871 Base-Backbone interact. energy: -1.028 local terms energy: -228.408676 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -857.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.324029 (E_RNA) where: Base-Base interactions energy: -470.523 where: short stacking energy: -197.632 Base-Backbone interact. energy: -0.829 local terms energy: -234.971424 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -795.071373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.071373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.271373 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -170.132 Base-Backbone interact. energy: -1.169 local terms energy: -194.141850 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1123.773011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.773011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.373011 (E_RNA) where: Base-Base interactions energy: -667.670 where: short stacking energy: -269.160 Base-Backbone interact. energy: -1.268 local terms energy: -296.434717 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -46.629 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1088.440008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.440008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.840008 (E_RNA) where: Base-Base interactions energy: -662.676 where: short stacking energy: -280.686 Base-Backbone interact. energy: -0.193 local terms energy: -286.971390 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1030.888795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.888795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.088795 (E_RNA) where: Base-Base interactions energy: -604.422 where: short stacking energy: -259.229 Base-Backbone interact. energy: -2.127 local terms energy: -269.539328 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1044.694726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.694726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.694726 (E_RNA) where: Base-Base interactions energy: -633.811 where: short stacking energy: -277.532 Base-Backbone interact. energy: -1.478 local terms energy: -274.406182 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1016.971551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.971551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.371551 (E_RNA) where: Base-Base interactions energy: -587.253 where: short stacking energy: -245.789 Base-Backbone interact. energy: -0.113 local terms energy: -273.005483 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -962.412558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.412558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.812558 (E_RNA) where: Base-Base interactions energy: -575.033 where: short stacking energy: -246.100 Base-Backbone interact. energy: 4.057 local terms energy: -234.836826 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -960.134603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.134603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.534603 (E_RNA) where: Base-Base interactions energy: -560.327 where: short stacking energy: -223.982 Base-Backbone interact. energy: -1.441 local terms energy: -241.766068 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -906.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.889753 (E_RNA) where: Base-Base interactions energy: -542.000 where: short stacking energy: -234.206 Base-Backbone interact. energy: -1.041 local terms energy: -208.848324 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -825.515106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.515106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.115106 (E_RNA) where: Base-Base interactions energy: -453.593 where: short stacking energy: -165.962 Base-Backbone interact. energy: -1.965 local terms energy: -211.557936 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -844.736756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.736756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.136756 (E_RNA) where: Base-Base interactions energy: -477.592 where: short stacking energy: -197.813 Base-Backbone interact. energy: -0.708 local terms energy: -209.837161 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1120.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.441465 (E_RNA) where: Base-Base interactions energy: -677.780 where: short stacking energy: -281.824 Base-Backbone interact. energy: -0.759 local terms energy: -283.902958 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1072.051553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.051553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.651553 (E_RNA) where: Base-Base interactions energy: -637.227 where: short stacking energy: -276.823 Base-Backbone interact. energy: -0.150 local terms energy: -294.275204 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -82.666 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1040.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.785207 (E_RNA) where: Base-Base interactions energy: -614.601 where: short stacking energy: -257.079 Base-Backbone interact. energy: -1.059 local terms energy: -268.125421 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1045.289980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.889980 (E_RNA) where: Base-Base interactions energy: -625.333 where: short stacking energy: -264.845 Base-Backbone interact. energy: -1.020 local terms energy: -260.536416 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -70.728 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1035.578932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.578932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.778932 (E_RNA) where: Base-Base interactions energy: -637.034 where: short stacking energy: -263.381 Base-Backbone interact. energy: -0.517 local terms energy: -261.227336 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -72.985 Dist. restrs. and SS energy: -136.800 (S_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: 391 Temperature: 1.150000 Total energy: -961.723786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.723786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.123786 (E_RNA) where: Base-Base interactions energy: -557.030 where: short stacking energy: -224.150 Base-Backbone interact. energy: -0.717 local terms energy: -247.376870 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -960.422934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.422934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.422934 (E_RNA) where: Base-Base interactions energy: -557.881 where: short stacking energy: -240.864 Base-Backbone interact. energy: 1.965 local terms energy: -251.506880 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: -153.000 (S_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: 391 Temperature: 1.250000 Total energy: -888.557585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.557585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.157585 (E_RNA) where: Base-Base interactions energy: -513.839 where: short stacking energy: -207.117 Base-Backbone interact. energy: -1.645 local terms energy: -214.673705 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -847.914314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.914314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.114314 (E_RNA) where: Base-Base interactions energy: -494.616 where: short stacking energy: -215.048 Base-Backbone interact. energy: -0.746 local terms energy: -197.752781 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -831.331847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.331847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.931847 (E_RNA) where: Base-Base interactions energy: -472.478 where: short stacking energy: -187.995 Base-Backbone interact. energy: -0.636 local terms energy: -199.817088 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1137.295155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.295155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.895155 (E_RNA) where: Base-Base interactions energy: -677.677 where: short stacking energy: -274.294 Base-Backbone interact. energy: -0.703 local terms energy: -300.515505 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1075.361728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.361728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.761728 (E_RNA) where: Base-Base interactions energy: -649.477 where: short stacking energy: -303.156 Base-Backbone interact. energy: 0.504 local terms energy: -287.788881 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1059.872368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.872368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.872368 (E_RNA) where: Base-Base interactions energy: -636.711 where: short stacking energy: -275.865 Base-Backbone interact. energy: 0.761 local terms energy: -270.922943 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -49.060 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -999.239439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.239439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.439439 (E_RNA) where: Base-Base interactions energy: -580.515 where: short stacking energy: -248.493 Base-Backbone interact. energy: -1.463 local terms energy: -262.462290 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1034.207489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.207489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.207489 (E_RNA) where: Base-Base interactions energy: -629.969 where: short stacking energy: -256.121 Base-Backbone interact. energy: -0.531 local terms energy: -268.707651 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -965.832891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.432891 (E_RNA) where: Base-Base interactions energy: -558.652 where: short stacking energy: -226.609 Base-Backbone interact. energy: -1.293 local terms energy: -247.488366 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -908.043320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.043320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.643320 (E_RNA) where: Base-Base interactions energy: -528.928 where: short stacking energy: -205.229 Base-Backbone interact. energy: -0.899 local terms energy: -219.815381 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -878.065528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.065528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.665528 (E_RNA) where: Base-Base interactions energy: -498.465 where: short stacking energy: -200.470 Base-Backbone interact. energy: 1.287 local terms energy: -222.487298 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -843.686062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.686062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.486062 (E_RNA) where: Base-Base interactions energy: -493.353 where: short stacking energy: -207.205 Base-Backbone interact. energy: -0.646 local terms energy: -198.487534 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -830.024230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.024230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.224230 (E_RNA) where: Base-Base interactions energy: -483.169 where: short stacking energy: -188.936 Base-Backbone interact. energy: -1.116 local terms energy: -190.939711 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1134.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.819587 (E_RNA) where: Base-Base interactions energy: -687.273 where: short stacking energy: -285.118 Base-Backbone interact. energy: -0.202 local terms energy: -288.344469 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1103.829972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.829972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.629972 (E_RNA) where: Base-Base interactions energy: -666.432 where: short stacking energy: -291.600 Base-Backbone interact. energy: -0.444 local terms energy: -294.754223 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -84.116 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1047.351575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.351575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.951575 (E_RNA) where: Base-Base interactions energy: -621.424 where: short stacking energy: -260.807 Base-Backbone interact. energy: -0.398 local terms energy: -267.129970 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1017.155271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.155271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.555271 (E_RNA) where: Base-Base interactions energy: -584.811 where: short stacking energy: -245.000 Base-Backbone interact. energy: -0.181 local terms energy: -275.563321 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1014.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.721022 (E_RNA) where: Base-Base interactions energy: -624.069 where: short stacking energy: -253.903 Base-Backbone interact. energy: -1.072 local terms energy: -256.579186 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -133.200 (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: 393 Temperature: 1.150000 Total energy: -952.929501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.929501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.529501 (E_RNA) where: Base-Base interactions energy: -565.973 where: short stacking energy: -225.417 Base-Backbone interact. energy: -1.148 local terms energy: -227.408409 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -924.151080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.151080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.951080 (E_RNA) where: Base-Base interactions energy: -539.753 where: short stacking energy: -212.693 Base-Backbone interact. energy: -0.928 local terms energy: -232.270137 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -849.299550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.299550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.499550 (E_RNA) where: Base-Base interactions energy: -470.210 where: short stacking energy: -191.986 Base-Backbone interact. energy: -0.841 local terms energy: -223.448544 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -838.360744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.360744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.760744 (E_RNA) where: Base-Base interactions energy: -485.245 where: short stacking energy: -190.275 Base-Backbone interact. energy: 0.456 local terms energy: -196.971897 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -814.462065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.462065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.862065 (E_RNA) where: Base-Base interactions energy: -462.092 where: short stacking energy: -173.153 Base-Backbone interact. energy: -1.989 local terms energy: -193.780311 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1135.249430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.249430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.049430 (E_RNA) where: Base-Base interactions energy: -683.231 where: short stacking energy: -296.471 Base-Backbone interact. energy: -0.696 local terms energy: -309.121937 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -86.312 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1096.818170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.818170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.018170 (E_RNA) where: Base-Base interactions energy: -660.985 where: short stacking energy: -281.185 Base-Backbone interact. energy: -0.276 local terms energy: -280.757165 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1042.603830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.603830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.203830 (E_RNA) where: Base-Base interactions energy: -611.588 where: short stacking energy: -256.877 Base-Backbone interact. energy: -1.144 local terms energy: -271.472250 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1007.612114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.612114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.012114 (E_RNA) where: Base-Base interactions energy: -595.891 where: short stacking energy: -253.891 Base-Backbone interact. energy: 0.255 local terms energy: -255.376400 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1011.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.336890 (E_RNA) where: Base-Base interactions energy: -610.524 where: short stacking energy: -276.265 Base-Backbone interact. energy: 1.196 local terms energy: -265.009496 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: -136.800 (S_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: 394 Temperature: 1.150000 Total energy: -930.433732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.433732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.033732 (E_RNA) where: Base-Base interactions energy: -530.098 where: short stacking energy: -222.303 Base-Backbone interact. energy: -0.546 local terms energy: -241.389052 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -931.995518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.995518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.395518 (E_RNA) where: Base-Base interactions energy: -529.962 where: short stacking energy: -212.318 Base-Backbone interact. energy: -2.043 local terms energy: -243.390929 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -888.396898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.396898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.796898 (E_RNA) where: Base-Base interactions energy: -501.141 where: short stacking energy: -210.177 Base-Backbone interact. energy: -1.486 local terms energy: -229.169241 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -864.647266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.847266 (E_RNA) where: Base-Base interactions energy: -479.706 where: short stacking energy: -181.535 Base-Backbone interact. energy: -1.163 local terms energy: -228.978373 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -821.275293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.275293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.075293 (E_RNA) where: Base-Base interactions energy: -477.869 where: short stacking energy: -182.356 Base-Backbone interact. energy: -0.170 local terms energy: -192.037156 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1126.338439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.338439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.938439 (E_RNA) where: Base-Base interactions energy: -674.930 where: short stacking energy: -298.891 Base-Backbone interact. energy: -0.904 local terms energy: -310.104643 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -88.257 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1126.485901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.485901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.885901 (E_RNA) where: Base-Base interactions energy: -691.037 where: short stacking energy: -291.929 Base-Backbone interact. energy: 2.757 local terms energy: -281.605367 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1053.230630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.230630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.430630 (E_RNA) where: Base-Base interactions energy: -615.026 where: short stacking energy: -250.791 Base-Backbone interact. energy: -0.822 local terms energy: -282.582908 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -999.776367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.776367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.976367 (E_RNA) where: Base-Base interactions energy: -586.343 where: short stacking energy: -243.785 Base-Backbone interact. energy: -0.447 local terms energy: -258.185806 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1013.588055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.588055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.788055 (E_RNA) where: Base-Base interactions energy: -614.494 where: short stacking energy: -268.558 Base-Backbone interact. energy: 1.568 local terms energy: -263.862054 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -997.396557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.396557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.796557 (E_RNA) where: Base-Base interactions energy: -596.010 where: short stacking energy: -245.648 Base-Backbone interact. energy: -1.342 local terms energy: -243.444496 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: -156.600 (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: 395 Temperature: 1.200000 Total energy: -899.681570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.681570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.681570 (E_RNA) where: Base-Base interactions energy: -528.581 where: short stacking energy: -204.459 Base-Backbone interact. energy: 0.845 local terms energy: -218.945873 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -883.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.347260 (E_RNA) where: Base-Base interactions energy: -494.244 where: short stacking energy: -214.506 Base-Backbone interact. energy: -0.604 local terms energy: -237.499261 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -858.227483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.227483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.827483 (E_RNA) where: Base-Base interactions energy: -485.983 where: short stacking energy: -191.172 Base-Backbone interact. energy: 0.136 local terms energy: -213.981079 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -807.213195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.213195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.013195 (E_RNA) where: Base-Base interactions energy: -467.558 where: short stacking energy: -186.569 Base-Backbone interact. energy: -1.093 local terms energy: -187.362153 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1119.095580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.095580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.495580 (E_RNA) where: Base-Base interactions energy: -677.635 where: short stacking energy: -278.890 Base-Backbone interact. energy: -1.191 local terms energy: -283.670250 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1095.054448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.054448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.654448 (E_RNA) where: Base-Base interactions energy: -652.432 where: short stacking energy: -275.986 Base-Backbone interact. energy: 0.119 local terms energy: -302.341788 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -88.472 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1017.434888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.434888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.034888 (E_RNA) where: Base-Base interactions energy: -596.555 where: short stacking energy: -251.672 Base-Backbone interact. energy: 0.436 local terms energy: -262.915766 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1049.904423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.904423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.104423 (E_RNA) where: Base-Base interactions energy: -617.892 where: short stacking energy: -268.049 Base-Backbone interact. energy: -1.380 local terms energy: -275.832312 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -74.894 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1014.838408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.838408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.438408 (E_RNA) where: Base-Base interactions energy: -603.633 where: short stacking energy: -256.151 Base-Backbone interact. energy: -0.234 local terms energy: -252.571972 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1034.231069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.231069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.831069 (E_RNA) where: Base-Base interactions energy: -613.782 where: short stacking energy: -270.977 Base-Backbone interact. energy: 0.199 local terms energy: -289.248200 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -86.211 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -906.047091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.047091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.447091 (E_RNA) where: Base-Base interactions energy: -523.724 where: short stacking energy: -216.398 Base-Backbone interact. energy: -1.096 local terms energy: -224.627869 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -882.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.476606 (E_RNA) where: Base-Base interactions energy: -510.792 where: short stacking energy: -201.916 Base-Backbone interact. energy: -1.537 local terms energy: -212.146984 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -864.733558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.733558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.133558 (E_RNA) where: Base-Base interactions energy: -523.665 where: short stacking energy: -194.438 Base-Backbone interact. energy: -0.003 local terms energy: -184.466197 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -832.678060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.678060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.478060 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -186.305 Base-Backbone interact. energy: 0.117 local terms energy: -222.982361 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1125.503548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.503548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.103548 (E_RNA) where: Base-Base interactions energy: -677.031 where: short stacking energy: -268.931 Base-Backbone interact. energy: -0.381 local terms energy: -289.691252 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1103.829079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.829079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.429079 (E_RNA) where: Base-Base interactions energy: -652.006 where: short stacking energy: -287.559 Base-Backbone interact. energy: -0.101 local terms energy: -311.321844 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -91.594 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1072.570685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.570685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.970685 (E_RNA) where: Base-Base interactions energy: -637.195 where: short stacking energy: -275.403 Base-Backbone interact. energy: -1.899 local terms energy: -276.877092 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1043.711099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.711099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.311099 (E_RNA) where: Base-Base interactions energy: -640.499 where: short stacking energy: -263.275 Base-Backbone interact. energy: 0.150 local terms energy: -244.962493 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -69.302 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1013.862954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.862954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.262954 (E_RNA) where: Base-Base interactions energy: -590.907 where: short stacking energy: -242.348 Base-Backbone interact. energy: -0.395 local terms energy: -265.961400 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1020.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.787677 (E_RNA) where: Base-Base interactions energy: -612.780 where: short stacking energy: -259.927 Base-Backbone interact. energy: -0.906 local terms energy: -268.101333 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: -138.600 (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: 397 Temperature: 1.200000 Total energy: -912.350491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.350491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.150491 (E_RNA) where: Base-Base interactions energy: -521.061 where: short stacking energy: -219.449 Base-Backbone interact. energy: -2.539 local terms energy: -237.550692 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -910.268100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.268100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.268100 (E_RNA) where: Base-Base interactions energy: -511.327 where: short stacking energy: -201.795 Base-Backbone interact. energy: -1.535 local terms energy: -244.405900 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -838.442809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.442809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842809 (E_RNA) where: Base-Base interactions energy: -461.421 where: short stacking energy: -176.288 Base-Backbone interact. energy: 0.428 local terms energy: -229.848840 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: -147.600 (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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -801.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.641124 (E_RNA) where: Base-Base interactions energy: -456.789 where: short stacking energy: -168.220 Base-Backbone interact. energy: -1.226 local terms energy: -190.626086 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1126.384206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.384206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.984206 (E_RNA) where: Base-Base interactions energy: -685.555 where: short stacking energy: -279.072 Base-Backbone interact. energy: -0.604 local terms energy: -281.824957 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1108.515724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.515724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.715724 (E_RNA) where: Base-Base interactions energy: -663.124 where: short stacking energy: -287.586 Base-Backbone interact. energy: -0.227 local terms energy: -308.364791 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -90.842 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1068.121999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.121999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.721999 (E_RNA) where: Base-Base interactions energy: -631.698 where: short stacking energy: -291.414 Base-Backbone interact. energy: -0.515 local terms energy: -277.509708 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1045.434066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.434066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.034066 (E_RNA) where: Base-Base interactions energy: -612.180 where: short stacking energy: -274.528 Base-Backbone interact. energy: 0.047 local terms energy: -274.901271 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -995.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.037917 (E_RNA) where: Base-Base interactions energy: -580.201 where: short stacking energy: -250.805 Base-Backbone interact. energy: -0.722 local terms energy: -258.114742 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -989.067080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.067080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.067080 (E_RNA) where: Base-Base interactions energy: -582.963 where: short stacking energy: -234.044 Base-Backbone interact. energy: -0.896 local terms energy: -270.207661 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -912.328610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.328610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.328610 (E_RNA) where: Base-Base interactions energy: -521.780 where: short stacking energy: -227.855 Base-Backbone interact. energy: -0.964 local terms energy: -236.584766 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: -153.000 (S_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: 398 Temperature: 1.250000 Total energy: -873.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.292972 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -193.515 Base-Backbone interact. energy: 0.742 local terms energy: -216.309423 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -840.559458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.559458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.759458 (E_RNA) where: Base-Base interactions energy: -470.681 where: short stacking energy: -181.528 Base-Backbone interact. energy: -1.027 local terms energy: -214.052195 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -833.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.875170 (E_RNA) where: Base-Base interactions energy: -466.256 where: short stacking energy: -176.305 Base-Backbone interact. energy: -3.202 local terms energy: -211.417319 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1139.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.629476 (E_RNA) where: Base-Base interactions energy: -696.544 where: short stacking energy: -293.787 Base-Backbone interact. energy: -0.730 local terms energy: -285.355298 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1118.026784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.026784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.626784 (E_RNA) where: Base-Base interactions energy: -683.903 where: short stacking energy: -288.668 Base-Backbone interact. energy: -1.163 local terms energy: -292.560555 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -86.070 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1044.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.305772 (E_RNA) where: Base-Base interactions energy: -621.498 where: short stacking energy: -268.233 Base-Backbone interact. energy: -0.403 local terms energy: -264.404511 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1033.338621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.338621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.938621 (E_RNA) where: Base-Base interactions energy: -604.690 where: short stacking energy: -256.440 Base-Backbone interact. energy: -1.048 local terms energy: -269.200712 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -969.292288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.292288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.692288 (E_RNA) where: Base-Base interactions energy: -562.382 where: short stacking energy: -241.006 Base-Backbone interact. energy: 2.766 local terms energy: -253.077113 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -969.512922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.512922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.712922 (E_RNA) where: Base-Base interactions energy: -600.246 where: short stacking energy: -244.064 Base-Backbone interact. energy: -0.566 local terms energy: -231.901040 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -925.188398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.188398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.588398 (E_RNA) where: Base-Base interactions energy: -526.676 where: short stacking energy: -230.540 Base-Backbone interact. energy: -0.325 local terms energy: -241.587202 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -876.566930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.566930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.766930 (E_RNA) where: Base-Base interactions energy: -506.011 where: short stacking energy: -183.539 Base-Backbone interact. energy: 2.403 local terms energy: -218.158405 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -894.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.895061 (E_RNA) where: Base-Base interactions energy: -494.934 where: short stacking energy: -200.134 Base-Backbone interact. energy: -1.284 local terms energy: -243.676993 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -836.599576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.599576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.599576 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -188.089 Base-Backbone interact. energy: -0.352 local terms energy: -211.053877 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1139.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.193385 (E_RNA) where: Base-Base interactions energy: -686.147 where: short stacking energy: -284.671 Base-Backbone interact. energy: -0.175 local terms energy: -296.871164 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1102.025487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.025487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.625487 (E_RNA) where: Base-Base interactions energy: -661.668 where: short stacking energy: -295.349 Base-Backbone interact. energy: -0.463 local terms energy: -299.493736 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -84.746 Dist. restrs. and SS energy: -140.400 (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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1042.193432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.193432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.793432 (E_RNA) where: Base-Base interactions energy: -611.770 where: short stacking energy: -263.741 Base-Backbone interact. energy: -0.423 local terms energy: -271.600355 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -71.986 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1011.493750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.493750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.093750 (E_RNA) where: Base-Base interactions energy: -578.619 where: short stacking energy: -263.269 Base-Backbone interact. energy: -0.224 local terms energy: -274.251020 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -992.444398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.444398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.644398 (E_RNA) where: Base-Base interactions energy: -590.439 where: short stacking energy: -249.919 Base-Backbone interact. energy: -0.165 local terms energy: -265.040826 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -963.739192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.739192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.939192 (E_RNA) where: Base-Base interactions energy: -556.292 where: short stacking energy: -230.128 Base-Backbone interact. energy: -0.733 local terms energy: -251.913943 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -899.609920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.609920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.009920 (E_RNA) where: Base-Base interactions energy: -536.678 where: short stacking energy: -218.606 Base-Backbone interact. energy: -2.253 local terms energy: -204.079543 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -902.969774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.969774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.369774 (E_RNA) where: Base-Base interactions energy: -517.571 where: short stacking energy: -206.234 Base-Backbone interact. energy: -0.956 local terms energy: -227.842104 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: -156.600 (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: 400 Temperature: 1.300000 Total energy: -866.109238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.109238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.109238 (E_RNA) where: Base-Base interactions energy: -501.853 where: short stacking energy: -216.127 Base-Backbone interact. energy: -1.069 local terms energy: -210.187992 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -814.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.666700 (E_RNA) where: Base-Base interactions energy: -479.182 where: short stacking energy: -188.805 Base-Backbone interact. energy: 2.387 local terms energy: -184.871793 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1125.301257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.301257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.901257 (E_RNA) where: Base-Base interactions energy: -661.325 where: short stacking energy: -285.875 Base-Backbone interact. energy: -0.672 local terms energy: -304.904198 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -82.987 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1120.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.570292 (E_RNA) where: Base-Base interactions energy: -692.869 where: short stacking energy: -299.504 Base-Backbone interact. energy: 1.654 local terms energy: -287.355502 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1040.985369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.985369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.585369 (E_RNA) where: Base-Base interactions energy: -616.915 where: short stacking energy: -253.602 Base-Backbone interact. energy: -0.582 local terms energy: -265.088853 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -68.792 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1038.187932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.187932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.787932 (E_RNA) where: Base-Base interactions energy: -606.224 where: short stacking energy: -267.729 Base-Backbone interact. energy: -1.477 local terms energy: -272.086202 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1007.199627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.199627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.399627 (E_RNA) where: Base-Base interactions energy: -615.973 where: short stacking energy: -255.525 Base-Backbone interact. energy: -0.425 local terms energy: -254.001542 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -70.503 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -943.273198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.273198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.073198 (E_RNA) where: Base-Base interactions energy: -565.661 where: short stacking energy: -242.399 Base-Backbone interact. energy: -1.661 local terms energy: -224.752058 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -912.838633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.838633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.238633 (E_RNA) where: Base-Base interactions energy: -515.638 where: short stacking energy: -200.209 Base-Backbone interact. energy: -0.106 local terms energy: -240.494426 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -903.034938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.034938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.434938 (E_RNA) where: Base-Base interactions energy: -506.198 where: short stacking energy: -206.413 Base-Backbone interact. energy: -0.426 local terms energy: -239.811039 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: -156.600 (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: 401 Temperature: 1.300000 Total energy: -888.780758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.780758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.180758 (E_RNA) where: Base-Base interactions energy: -521.731 where: short stacking energy: -197.169 Base-Backbone interact. energy: 3.035 local terms energy: -213.484181 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -833.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.817227 (E_RNA) where: Base-Base interactions energy: -492.620 where: short stacking energy: -199.230 Base-Backbone interact. energy: -0.715 local terms energy: -187.482847 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1139.112305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.112305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.912305 (E_RNA) where: Base-Base interactions energy: -695.089 where: short stacking energy: -287.715 Base-Backbone interact. energy: -0.433 local terms energy: -301.390372 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -84.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1108.966619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.966619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.966619 (E_RNA) where: Base-Base interactions energy: -677.305 where: short stacking energy: -278.012 Base-Backbone interact. energy: 1.043 local terms energy: -279.705150 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1026.428833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.428833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.628833 (E_RNA) where: Base-Base interactions energy: -605.578 where: short stacking energy: -256.486 Base-Backbone interact. energy: -1.273 local terms energy: -264.777872 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1029.488893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.488893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.888893 (E_RNA) where: Base-Base interactions energy: -590.938 where: short stacking energy: -252.232 Base-Backbone interact. energy: -1.447 local terms energy: -280.503656 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: -156.600 (S_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: 402 Temperature: 1.100000 Total energy: -1010.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.433384 (E_RNA) where: Base-Base interactions energy: -592.553 where: short stacking energy: -255.583 Base-Backbone interact. energy: -0.304 local terms energy: -280.575967 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -982.860575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.860575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.060575 (E_RNA) where: Base-Base interactions energy: -571.882 where: short stacking energy: -241.534 Base-Backbone interact. energy: -1.429 local terms energy: -254.749691 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -910.944870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.944870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.344870 (E_RNA) where: Base-Base interactions energy: -514.480 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.327 local terms energy: -239.537871 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -903.101064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.101064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.701064 (E_RNA) where: Base-Base interactions energy: -519.950 where: short stacking energy: -219.914 Base-Backbone interact. energy: -0.689 local terms energy: -224.061531 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -836.177122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.177122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.177122 (E_RNA) where: Base-Base interactions energy: -469.157 where: short stacking energy: -176.416 Base-Backbone interact. energy: -2.088 local terms energy: -211.932565 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -831.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.788509 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -194.332 Base-Backbone interact. energy: 1.457 local terms energy: -207.253382 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1142.900295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.900295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.700295 (E_RNA) where: Base-Base interactions energy: -696.175 where: short stacking energy: -306.216 Base-Backbone interact. energy: -0.461 local terms energy: -304.064747 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1079.463669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.463669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.063669 (E_RNA) where: Base-Base interactions energy: -638.452 where: short stacking energy: -271.893 Base-Backbone interact. energy: -0.382 local terms energy: -282.229479 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1022.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.685202 (E_RNA) where: Base-Base interactions energy: -615.166 where: short stacking energy: -260.712 Base-Backbone interact. energy: -0.418 local terms energy: -252.100958 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1036.557282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.557282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.157282 (E_RNA) where: Base-Base interactions energy: -600.116 where: short stacking energy: -257.294 Base-Backbone interact. energy: -0.411 local terms energy: -277.630559 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -994.221002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.221002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.221002 (E_RNA) where: Base-Base interactions energy: -595.270 where: short stacking energy: -250.137 Base-Backbone interact. energy: -0.652 local terms energy: -263.298666 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -955.341543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.341543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.741543 (E_RNA) where: Base-Base interactions energy: -564.646 where: short stacking energy: -227.000 Base-Backbone interact. energy: -0.158 local terms energy: -233.938350 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -930.336677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.336677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.736677 (E_RNA) where: Base-Base interactions energy: -533.355 where: short stacking energy: -223.999 Base-Backbone interact. energy: -0.341 local terms energy: -240.041127 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -882.331036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.331036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.331036 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -194.114 Base-Backbone interact. energy: 2.424 local terms energy: -220.284106 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -872.179860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.179860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.379860 (E_RNA) where: Base-Base interactions energy: -490.298 where: short stacking energy: -191.338 Base-Backbone interact. energy: -0.925 local terms energy: -226.156865 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -821.383521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.383521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.783521 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -186.344 Base-Backbone interact. energy: -1.750 local terms energy: -218.549110 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1132.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.865110 (E_RNA) where: Base-Base interactions energy: -688.729 where: short stacking energy: -294.414 Base-Backbone interact. energy: -0.273 local terms energy: -300.863458 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -86.252 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1097.946121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.946121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.546121 (E_RNA) where: Base-Base interactions energy: -662.908 where: short stacking energy: -276.610 Base-Backbone interact. energy: -0.284 local terms energy: -276.354860 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1046.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.465874 (E_RNA) where: Base-Base interactions energy: -611.354 where: short stacking energy: -256.728 Base-Backbone interact. energy: -0.880 local terms energy: -277.231751 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1022.461676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.461676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.061676 (E_RNA) where: Base-Base interactions energy: -603.113 where: short stacking energy: -239.933 Base-Backbone interact. energy: 1.441 local terms energy: -262.389801 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -970.639888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.639888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.239888 (E_RNA) where: Base-Base interactions energy: -551.822 where: short stacking energy: -232.633 Base-Backbone interact. energy: -0.422 local terms energy: -259.996126 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -985.626768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.626768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.626768 (E_RNA) where: Base-Base interactions energy: -591.335 where: short stacking energy: -243.697 Base-Backbone interact. energy: 0.103 local terms energy: -259.394294 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -930.481738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.481738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.081738 (E_RNA) where: Base-Base interactions energy: -550.830 where: short stacking energy: -218.951 Base-Backbone interact. energy: 0.569 local terms energy: -221.821262 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -896.704067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.704067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.904067 (E_RNA) where: Base-Base interactions energy: -527.918 where: short stacking energy: -217.461 Base-Backbone interact. energy: 2.059 local terms energy: -216.045058 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -840.218635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.218635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.818635 (E_RNA) where: Base-Base interactions energy: -479.022 where: short stacking energy: -191.342 Base-Backbone interact. energy: 0.259 local terms energy: -203.055911 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -833.179144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.179144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.179144 (E_RNA) where: Base-Base interactions energy: -472.245 where: short stacking energy: -186.927 Base-Backbone interact. energy: -0.910 local terms energy: -207.023752 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1130.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.026628 (E_RNA) where: Base-Base interactions energy: -693.842 where: short stacking energy: -294.368 Base-Backbone interact. energy: -0.419 local terms energy: -297.765622 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1081.573653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.573653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.773653 (E_RNA) where: Base-Base interactions energy: -657.767 where: short stacking energy: -274.660 Base-Backbone interact. energy: -0.355 local terms energy: -268.651499 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1080.309433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.309433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.909433 (E_RNA) where: Base-Base interactions energy: -636.028 where: short stacking energy: -262.279 Base-Backbone interact. energy: 0.751 local terms energy: -286.632040 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1023.730982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.730982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.930982 (E_RNA) where: Base-Base interactions energy: -605.986 where: short stacking energy: -251.728 Base-Backbone interact. energy: -1.180 local terms energy: -261.764896 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -955.189049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.189049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.789049 (E_RNA) where: Base-Base interactions energy: -546.904 where: short stacking energy: -230.559 Base-Backbone interact. energy: -0.837 local terms energy: -249.048253 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: -158.400 (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: 405 Temperature: 1.150000 Total energy: -973.383708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.383708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.783708 (E_RNA) where: Base-Base interactions energy: -564.114 where: short stacking energy: -234.068 Base-Backbone interact. energy: -1.850 local terms energy: -250.819075 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -937.175153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.175153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.375153 (E_RNA) where: Base-Base interactions energy: -576.908 where: short stacking energy: -237.144 Base-Backbone interact. energy: -1.639 local terms energy: -221.828444 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -909.175776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.175776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.575776 (E_RNA) where: Base-Base interactions energy: -506.857 where: short stacking energy: -207.008 Base-Backbone interact. energy: 0.138 local terms energy: -245.856833 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -854.880206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.880206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.280206 (E_RNA) where: Base-Base interactions energy: -492.299 where: short stacking energy: -202.219 Base-Backbone interact. energy: -1.026 local terms energy: -204.955093 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -831.527550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.527550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.327550 (E_RNA) where: Base-Base interactions energy: -480.269 where: short stacking energy: -198.521 Base-Backbone interact. energy: 1.139 local terms energy: -201.197758 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1155.238970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.238970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.638970 (E_RNA) where: Base-Base interactions energy: -695.495 where: short stacking energy: -296.204 Base-Backbone interact. energy: -1.948 local terms energy: -319.196647 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1091.290256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.290256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.690256 (E_RNA) where: Base-Base interactions energy: -640.217 where: short stacking energy: -268.604 Base-Backbone interact. energy: -0.527 local terms energy: -293.947056 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1079.346484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.346484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.746484 (E_RNA) where: Base-Base interactions energy: -651.312 where: short stacking energy: -273.755 Base-Backbone interact. energy: 0.486 local terms energy: -271.920260 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1004.688226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.688226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.088226 (E_RNA) where: Base-Base interactions energy: -603.768 where: short stacking energy: -245.039 Base-Backbone interact. energy: -0.886 local terms energy: -243.434237 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -987.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.623620 (E_RNA) where: Base-Base interactions energy: -581.182 where: short stacking energy: -243.389 Base-Backbone interact. energy: 0.553 local terms energy: -247.994739 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: -158.400 (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: 406 Temperature: 1.150000 Total energy: -956.338943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.338943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.738943 (E_RNA) where: Base-Base interactions energy: -569.664 where: short stacking energy: -232.800 Base-Backbone interact. energy: -0.585 local terms energy: -229.490152 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -920.540978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.540978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.940978 (E_RNA) where: Base-Base interactions energy: -532.572 where: short stacking energy: -220.932 Base-Backbone interact. energy: -2.638 local terms energy: -228.731175 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -910.809925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.809925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.809925 (E_RNA) where: Base-Base interactions energy: -544.458 where: short stacking energy: -227.745 Base-Backbone interact. energy: -1.555 local terms energy: -229.796997 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -865.683607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.683607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.683607 (E_RNA) where: Base-Base interactions energy: -501.145 where: short stacking energy: -205.265 Base-Backbone interact. energy: 1.747 local terms energy: -213.285867 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -829.213391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.213391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.613391 (E_RNA) where: Base-Base interactions energy: -461.372 where: short stacking energy: -175.356 Base-Backbone interact. energy: 5.093 local terms energy: -216.334467 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1137.847679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.847679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.447679 (E_RNA) where: Base-Base interactions energy: -692.299 where: short stacking energy: -288.000 Base-Backbone interact. energy: -2.687 local terms energy: -302.461326 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -83.158 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1078.645412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.645412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.645412 (E_RNA) where: Base-Base interactions energy: -629.301 where: short stacking energy: -282.417 Base-Backbone interact. energy: -0.376 local terms energy: -295.967578 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -84.187 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1054.833750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.833750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.233750 (E_RNA) where: Base-Base interactions energy: -625.976 where: short stacking energy: -254.285 Base-Backbone interact. energy: -1.061 local terms energy: -271.196632 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1048.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.282522 (E_RNA) where: Base-Base interactions energy: -603.449 where: short stacking energy: -261.389 Base-Backbone interact. energy: -1.400 local terms energy: -285.434315 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1009.553828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.553828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.153828 (E_RNA) where: Base-Base interactions energy: -598.473 where: short stacking energy: -243.420 Base-Backbone interact. energy: -0.945 local terms energy: -251.735902 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: -158.400 (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: 407 Temperature: 1.150000 Total energy: -956.035438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.035438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.235438 (E_RNA) where: Base-Base interactions energy: -542.796 where: short stacking energy: -231.863 Base-Backbone interact. energy: -0.478 local terms energy: -257.961373 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -931.601804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.601804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.001804 (E_RNA) where: Base-Base interactions energy: -545.897 where: short stacking energy: -237.018 Base-Backbone interact. energy: 1.239 local terms energy: -230.344162 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -917.944340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.944340 (E_RNA) where: Base-Base interactions energy: -531.054 where: short stacking energy: -214.803 Base-Backbone interact. energy: 0.119 local terms energy: -252.009686 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -870.291807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.291807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.091807 (E_RNA) where: Base-Base interactions energy: -500.318 where: short stacking energy: -205.005 Base-Backbone interact. energy: -0.572 local terms energy: -218.201637 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -829.575368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.575368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.175368 (E_RNA) where: Base-Base interactions energy: -470.231 where: short stacking energy: -203.124 Base-Backbone interact. energy: -0.693 local terms energy: -200.250853 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1139.536420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.736420 (E_RNA) where: Base-Base interactions energy: -686.966 where: short stacking energy: -290.648 Base-Backbone interact. energy: -0.676 local terms energy: -315.095073 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -92.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1052.139086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.139086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.739086 (E_RNA) where: Base-Base interactions energy: -613.372 where: short stacking energy: -266.255 Base-Backbone interact. energy: -1.136 local terms energy: -279.231223 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -83.352 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1082.192325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.192325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.392325 (E_RNA) where: Base-Base interactions energy: -647.697 where: short stacking energy: -268.404 Base-Backbone interact. energy: -0.189 local terms energy: -279.506104 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -58.961 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: -154.800 (S_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: 408 Temperature: 1.050000 Total energy: -1038.556999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.556999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.756999 (E_RNA) where: Base-Base interactions energy: -634.379 where: short stacking energy: -261.027 Base-Backbone interact. energy: 2.324 local terms energy: -251.702130 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -961.011695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.011695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.411695 (E_RNA) where: Base-Base interactions energy: -559.694 where: short stacking energy: -222.333 Base-Backbone interact. energy: -2.115 local terms energy: -242.602175 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -938.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.367525 (E_RNA) where: Base-Base interactions energy: -519.289 where: short stacking energy: -222.811 Base-Backbone interact. energy: 0.058 local terms energy: -263.136951 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -948.256106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.256106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.256106 (E_RNA) where: Base-Base interactions energy: -547.828 where: short stacking energy: -218.496 Base-Backbone interact. energy: 0.574 local terms energy: -248.002178 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -896.832645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.832645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.832645 (E_RNA) where: Base-Base interactions energy: -545.115 where: short stacking energy: -230.766 Base-Backbone interact. energy: -0.442 local terms energy: -216.275193 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -892.539134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.539134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.939134 (E_RNA) where: Base-Base interactions energy: -520.279 where: short stacking energy: -201.604 Base-Backbone interact. energy: 3.262 local terms energy: -218.922266 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -809.750709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.750709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.750709 (E_RNA) where: Base-Base interactions energy: -458.985 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.229 local terms energy: -197.536245 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1140.062348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.062348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.662348 (E_RNA) where: Base-Base interactions energy: -687.651 where: short stacking energy: -294.518 Base-Backbone interact. energy: -2.988 local terms energy: -309.023316 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -82.432 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1095.924361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.324361 (E_RNA) where: Base-Base interactions energy: -675.783 where: short stacking energy: -279.482 Base-Backbone interact. energy: -0.261 local terms energy: -263.281285 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1050.974696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.974696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.374696 (E_RNA) where: Base-Base interactions energy: -613.113 where: short stacking energy: -266.564 Base-Backbone interact. energy: -1.134 local terms energy: -280.127524 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1042.818930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.818930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.418930 (E_RNA) where: Base-Base interactions energy: -611.656 where: short stacking energy: -267.140 Base-Backbone interact. energy: -0.706 local terms energy: -272.056823 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1004.395150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.395150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.395150 (E_RNA) where: Base-Base interactions energy: -578.948 where: short stacking energy: -247.643 Base-Backbone interact. energy: -0.461 local terms energy: -271.986249 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -69.013 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -974.309739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.309739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.709739 (E_RNA) where: Base-Base interactions energy: -557.262 where: short stacking energy: -222.578 Base-Backbone interact. energy: -2.119 local terms energy: -258.328702 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -903.068449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.068449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.668449 (E_RNA) where: Base-Base interactions energy: -513.801 where: short stacking energy: -218.907 Base-Backbone interact. energy: -1.690 local terms energy: -229.177251 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -877.887608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.887608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.287608 (E_RNA) where: Base-Base interactions energy: -485.822 where: short stacking energy: -198.712 Base-Backbone interact. energy: -2.542 local terms energy: -232.924480 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -920.230084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.230084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.030084 (E_RNA) where: Base-Base interactions energy: -550.212 where: short stacking energy: -231.809 Base-Backbone interact. energy: -0.807 local terms energy: -236.010673 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -801.798771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.798771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.998771 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -180.323 Base-Backbone interact. energy: -2.372 local terms energy: -192.968296 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1152.969224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.969224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.769224 (E_RNA) where: Base-Base interactions energy: -693.470 where: short stacking energy: -292.669 Base-Backbone interact. energy: -1.824 local terms energy: -315.474986 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -90.533 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1106.838050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.838050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.438050 (E_RNA) where: Base-Base interactions energy: -674.227 where: short stacking energy: -267.674 Base-Backbone interact. energy: 0.803 local terms energy: -275.014599 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1045.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.074375 (E_RNA) where: Base-Base interactions energy: -619.875 where: short stacking energy: -270.424 Base-Backbone interact. energy: -0.344 local terms energy: -266.855558 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1062.774496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.774496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.174496 (E_RNA) where: Base-Base interactions energy: -621.257 where: short stacking energy: -271.932 Base-Backbone interact. energy: 0.196 local terms energy: -285.113810 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -77.640 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -991.984065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.984065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.584065 (E_RNA) where: Base-Base interactions energy: -569.683 where: short stacking energy: -234.992 Base-Backbone interact. energy: -0.935 local terms energy: -262.966630 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -69.502 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -965.702059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.702059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.702059 (E_RNA) where: Base-Base interactions energy: -564.582 where: short stacking energy: -223.350 Base-Backbone interact. energy: 0.625 local terms energy: -248.745126 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -64.634 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -966.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.959850 (E_RNA) where: Base-Base interactions energy: -545.366 where: short stacking energy: -239.375 Base-Backbone interact. energy: -0.800 local terms energy: -267.794443 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -853.236166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.236166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.636166 (E_RNA) where: Base-Base interactions energy: -474.429 where: short stacking energy: -192.334 Base-Backbone interact. energy: 3.270 local terms energy: -225.477175 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -890.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.098366 (E_RNA) where: Base-Base interactions energy: -520.848 where: short stacking energy: -213.902 Base-Backbone interact. energy: -1.472 local terms energy: -231.778456 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -809.971387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.971387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.771387 (E_RNA) where: Base-Base interactions energy: -473.336 where: short stacking energy: -178.514 Base-Backbone interact. energy: 4.273 local terms energy: -189.708316 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1157.556044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.556044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.956044 (E_RNA) where: Base-Base interactions energy: -703.926 where: short stacking energy: -300.123 Base-Backbone interact. energy: -1.670 local terms energy: -313.359993 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1103.745630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.745630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.145630 (E_RNA) where: Base-Base interactions energy: -664.697 where: short stacking energy: -270.740 Base-Backbone interact. energy: -1.502 local terms energy: -280.946288 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1062.723308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.723308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.123308 (E_RNA) where: Base-Base interactions energy: -624.191 where: short stacking energy: -279.403 Base-Backbone interact. energy: -1.213 local terms energy: -280.718363 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1005.185458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.185458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.585458 (E_RNA) where: Base-Base interactions energy: -588.560 where: short stacking energy: -249.646 Base-Backbone interact. energy: -1.763 local terms energy: -258.262709 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: -156.600 (S_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: 411 Temperature: 1.100000 Total energy: -1035.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.153924 (E_RNA) where: Base-Base interactions energy: -597.187 where: short stacking energy: -256.864 Base-Backbone interact. energy: -1.465 local terms energy: -287.502126 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -969.835378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.835378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.235378 (E_RNA) where: Base-Base interactions energy: -553.081 where: short stacking energy: -243.320 Base-Backbone interact. energy: -0.641 local terms energy: -259.513769 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -925.207722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.207722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.607722 (E_RNA) where: Base-Base interactions energy: -535.091 where: short stacking energy: -231.817 Base-Backbone interact. energy: -1.015 local terms energy: -232.502156 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -891.102689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.102689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.702689 (E_RNA) where: Base-Base interactions energy: -527.308 where: short stacking energy: -203.923 Base-Backbone interact. energy: 1.388 local terms energy: -233.782320 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -881.946756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.946756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.546756 (E_RNA) where: Base-Base interactions energy: -511.805 where: short stacking energy: -219.387 Base-Backbone interact. energy: -1.244 local terms energy: -210.497644 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: -158.400 (S_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: 411 Temperature: 1.350000 Total energy: -820.205955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.205955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.605955 (E_RNA) where: Base-Base interactions energy: -475.968 where: short stacking energy: -190.944 Base-Backbone interact. energy: -1.246 local terms energy: -186.391523 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1149.394568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.394568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.794568 (E_RNA) where: Base-Base interactions energy: -698.061 where: short stacking energy: -302.486 Base-Backbone interact. energy: -0.682 local terms energy: -312.051923 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -84.681 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1098.572876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.572876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.972876 (E_RNA) where: Base-Base interactions energy: -661.947 where: short stacking energy: -274.665 Base-Backbone interact. energy: -0.322 local terms energy: -279.703747 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -78.580 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1062.821625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.821625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.421625 (E_RNA) where: Base-Base interactions energy: -626.890 where: short stacking energy: -261.339 Base-Backbone interact. energy: -1.303 local terms energy: -276.228496 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -69.456 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1034.295806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.295806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.695806 (E_RNA) where: Base-Base interactions energy: -615.814 where: short stacking energy: -250.769 Base-Backbone interact. energy: -0.413 local terms energy: -261.468035 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: -156.600 (S_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: -979.529141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.929141 (E_RNA) where: Base-Base interactions energy: -574.139 where: short stacking energy: -245.618 Base-Backbone interact. energy: -1.606 local terms energy: -247.184723 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1000.728362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.728362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.128362 (E_RNA) where: Base-Base interactions energy: -571.018 where: short stacking energy: -229.218 Base-Backbone interact. energy: -0.638 local terms energy: -272.471851 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -937.320236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.320236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.520236 (E_RNA) where: Base-Base interactions energy: -535.739 where: short stacking energy: -234.983 Base-Backbone interact. energy: -0.390 local terms energy: -264.391834 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -919.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.800676 (E_RNA) where: Base-Base interactions energy: -512.415 where: short stacking energy: -202.481 Base-Backbone interact. energy: -2.434 local terms energy: -247.951633 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -868.017489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.017489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.217489 (E_RNA) where: Base-Base interactions energy: -488.484 where: short stacking energy: -183.042 Base-Backbone interact. energy: -1.609 local terms energy: -223.125146 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -794.332035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.332035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.332035 (E_RNA) where: Base-Base interactions energy: -452.843 where: short stacking energy: -181.288 Base-Backbone interact. energy: 0.974 local terms energy: -189.462936 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1148.423591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.423591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.223591 (E_RNA) where: Base-Base interactions energy: -695.353 where: short stacking energy: -293.983 Base-Backbone interact. energy: -1.614 local terms energy: -309.256860 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1101.968348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.968348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.368348 (E_RNA) where: Base-Base interactions energy: -688.901 where: short stacking energy: -276.422 Base-Backbone interact. energy: 0.010 local terms energy: -256.476896 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -78.601 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1053.677560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.677560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.877560 (E_RNA) where: Base-Base interactions energy: -635.879 where: short stacking energy: -272.110 Base-Backbone interact. energy: 0.528 local terms energy: -263.526010 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1046.401062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.401062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.801062 (E_RNA) where: Base-Base interactions energy: -594.076 where: short stacking energy: -257.413 Base-Backbone interact. energy: -0.098 local terms energy: -295.627132 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: -156.600 (S_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: -980.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.911715 (E_RNA) where: Base-Base interactions energy: -569.822 where: short stacking energy: -253.633 Base-Backbone interact. energy: -0.156 local terms energy: -253.933767 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -975.299692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.299692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.699692 (E_RNA) where: Base-Base interactions energy: -579.340 where: short stacking energy: -238.693 Base-Backbone interact. energy: -0.419 local terms energy: -238.940735 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -917.091030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.091030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.291030 (E_RNA) where: Base-Base interactions energy: -527.220 where: short stacking energy: -225.440 Base-Backbone interact. energy: -0.391 local terms energy: -252.679440 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -898.551141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.551141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.951141 (E_RNA) where: Base-Base interactions energy: -542.613 where: short stacking energy: -227.743 Base-Backbone interact. energy: 2.558 local terms energy: -210.896514 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: -147.600 (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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -904.927129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.927129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.727129 (E_RNA) where: Base-Base interactions energy: -529.427 where: short stacking energy: -217.227 Base-Backbone interact. energy: 1.620 local terms energy: -225.920404 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -840.357625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.357625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.957625 (E_RNA) where: Base-Base interactions energy: -488.839 where: short stacking energy: -184.841 Base-Backbone interact. energy: 1.320 local terms energy: -194.437941 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1147.680265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.680265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.080265 (E_RNA) where: Base-Base interactions energy: -701.240 where: short stacking energy: -304.616 Base-Backbone interact. energy: -0.020 local terms energy: -307.820594 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -86.005 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1107.459642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.459642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.459642 (E_RNA) where: Base-Base interactions energy: -682.989 where: short stacking energy: -275.647 Base-Backbone interact. energy: -1.607 local terms energy: -269.863339 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1059.835409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.835409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.235409 (E_RNA) where: Base-Base interactions energy: -628.240 where: short stacking energy: -271.765 Base-Backbone interact. energy: -0.818 local terms energy: -274.178379 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1016.490856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.490856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.890856 (E_RNA) where: Base-Base interactions energy: -594.748 where: short stacking energy: -240.156 Base-Backbone interact. energy: -1.749 local terms energy: -263.393778 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: -156.600 (S_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: 414 Temperature: 1.100000 Total energy: -988.444886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.444886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.444886 (E_RNA) where: Base-Base interactions energy: -579.243 where: short stacking energy: -248.025 Base-Backbone interact. energy: -1.006 local terms energy: -255.195910 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -934.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.325219 (E_RNA) where: Base-Base interactions energy: -540.068 where: short stacking energy: -238.439 Base-Backbone interact. energy: -0.979 local terms energy: -237.277898 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: -156.600 (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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -953.691901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.691901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.691901 (E_RNA) where: Base-Base interactions energy: -565.192 where: short stacking energy: -227.600 Base-Backbone interact. energy: 0.454 local terms energy: -253.954622 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -911.340706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.340706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.740706 (E_RNA) where: Base-Base interactions energy: -540.902 where: short stacking energy: -231.886 Base-Backbone interact. energy: 1.119 local terms energy: -214.958265 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: -156.600 (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: 414 Temperature: 1.300000 Total energy: -879.221341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.221341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.821341 (E_RNA) where: Base-Base interactions energy: -488.937 where: short stacking energy: -198.956 Base-Backbone interact. energy: 2.549 local terms energy: -234.433739 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: -158.400 (S_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: 414 Temperature: 1.350000 Total energy: -840.089501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.089501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.289501 (E_RNA) where: Base-Base interactions energy: -491.983 where: short stacking energy: -198.071 Base-Backbone interact. energy: 0.117 local terms energy: -193.422920 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1143.839287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.039287 (E_RNA) where: Base-Base interactions energy: -696.643 where: short stacking energy: -296.965 Base-Backbone interact. energy: -0.985 local terms energy: -309.411874 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1116.341980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.341980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.341980 (E_RNA) where: Base-Base interactions energy: -669.317 where: short stacking energy: -274.353 Base-Backbone interact. energy: 1.522 local terms energy: -295.546762 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1089.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.145204 (E_RNA) where: Base-Base interactions energy: -656.380 where: short stacking energy: -277.126 Base-Backbone interact. energy: -0.653 local terms energy: -276.112013 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1047.568774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.968774 (E_RNA) where: Base-Base interactions energy: -633.048 where: short stacking energy: -274.396 Base-Backbone interact. energy: -0.542 local terms energy: -257.377907 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1033.817122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.817122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.017122 (E_RNA) where: Base-Base interactions energy: -616.724 where: short stacking energy: -261.014 Base-Backbone interact. energy: -0.900 local terms energy: -261.393233 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -975.181657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.181657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.981657 (E_RNA) where: Base-Base interactions energy: -576.196 where: short stacking energy: -250.586 Base-Backbone interact. energy: -0.206 local terms energy: -265.579373 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -906.889202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.889202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.489202 (E_RNA) where: Base-Base interactions energy: -522.629 where: short stacking energy: -204.003 Base-Backbone interact. energy: 0.296 local terms energy: -226.155981 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -857.707194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.707194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.307194 (E_RNA) where: Base-Base interactions energy: -489.332 where: short stacking energy: -195.993 Base-Backbone interact. energy: -1.090 local terms energy: -208.884577 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -873.678953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.678953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.678953 (E_RNA) where: Base-Base interactions energy: -519.664 where: short stacking energy: -199.603 Base-Backbone interact. energy: -1.388 local terms energy: -199.627393 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -819.115309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.115309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.115309 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -191.125 Base-Backbone interact. energy: 0.407 local terms energy: -193.508580 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1129.667718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.667718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.267718 (E_RNA) where: Base-Base interactions energy: -684.249 where: short stacking energy: -298.771 Base-Backbone interact. energy: -0.348 local terms energy: -286.670698 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -81.474 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1097.628812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.628812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.028812 (E_RNA) where: Base-Base interactions energy: -672.460 where: short stacking energy: -282.994 Base-Backbone interact. energy: -0.999 local terms energy: -285.569482 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1085.610370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.610370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.210370 (E_RNA) where: Base-Base interactions energy: -649.090 where: short stacking energy: -285.700 Base-Backbone interact. energy: 1.660 local terms energy: -279.780451 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -80.377 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1080.647670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.647670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.047670 (E_RNA) where: Base-Base interactions energy: -635.932 where: short stacking energy: -259.500 Base-Backbone interact. energy: -0.119 local terms energy: -287.996962 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1012.506792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.506792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.306792 (E_RNA) where: Base-Base interactions energy: -633.002 where: short stacking energy: -252.412 Base-Backbone interact. energy: 0.163 local terms energy: -246.468359 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -951.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.221240 (E_RNA) where: Base-Base interactions energy: -561.122 where: short stacking energy: -235.378 Base-Backbone interact. energy: -3.072 local terms energy: -229.027620 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -936.524595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.124595 (E_RNA) where: Base-Base interactions energy: -538.167 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.761 local terms energy: -239.196613 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -878.122313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.122313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.522313 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -197.937 Base-Backbone interact. energy: -1.885 local terms energy: -219.953538 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -876.234820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.234820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.434820 (E_RNA) where: Base-Base interactions energy: -515.795 where: short stacking energy: -197.685 Base-Backbone interact. energy: 1.728 local terms energy: -207.367986 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -850.365678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.365678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.365678 (E_RNA) where: Base-Base interactions energy: -481.068 where: short stacking energy: -182.104 Base-Backbone interact. energy: 1.935 local terms energy: -218.233166 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1135.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.131108 (E_RNA) where: Base-Base interactions energy: -674.919 where: short stacking energy: -287.917 Base-Backbone interact. energy: -0.819 local terms energy: -301.393556 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1109.895969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.895969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.095969 (E_RNA) where: Base-Base interactions energy: -659.028 where: short stacking energy: -292.204 Base-Backbone interact. energy: -0.501 local terms energy: -295.567727 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -61.925 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1090.062523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.062523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.462523 (E_RNA) where: Base-Base interactions energy: -673.811 where: short stacking energy: -278.873 Base-Backbone interact. energy: -1.431 local terms energy: -276.220798 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1053.450075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.450075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.650075 (E_RNA) where: Base-Base interactions energy: -639.272 where: short stacking energy: -260.433 Base-Backbone interact. energy: 0.860 local terms energy: -278.238321 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1010.399587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.399587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.399587 (E_RNA) where: Base-Base interactions energy: -612.199 where: short stacking energy: -242.154 Base-Backbone interact. energy: 2.227 local terms energy: -247.427255 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -966.047395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.047395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.047395 (E_RNA) where: Base-Base interactions energy: -568.579 where: short stacking energy: -229.905 Base-Backbone interact. energy: -0.781 local terms energy: -243.687241 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -905.931765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.931765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.731765 (E_RNA) where: Base-Base interactions energy: -521.565 where: short stacking energy: -210.004 Base-Backbone interact. energy: 0.225 local terms energy: -233.391393 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -927.610832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.610832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.810832 (E_RNA) where: Base-Base interactions energy: -550.986 where: short stacking energy: -225.164 Base-Backbone interact. energy: -1.136 local terms energy: -220.688696 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -890.561059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.561059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.961059 (E_RNA) where: Base-Base interactions energy: -491.128 where: short stacking energy: -193.823 Base-Backbone interact. energy: -0.445 local terms energy: -242.388081 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -856.083164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.083164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.683164 (E_RNA) where: Base-Base interactions energy: -485.871 where: short stacking energy: -193.261 Base-Backbone interact. energy: -0.656 local terms energy: -211.156300 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1113.233983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.233983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.833983 (E_RNA) where: Base-Base interactions energy: -654.488 where: short stacking energy: -286.581 Base-Backbone interact. energy: -0.439 local terms energy: -299.907252 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -89.655 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1110.167069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.167069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.767069 (E_RNA) where: Base-Base interactions energy: -664.869 where: short stacking energy: -287.245 Base-Backbone interact. energy: -2.669 local terms energy: -284.229258 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1107.268750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.268750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.468750 (E_RNA) where: Base-Base interactions energy: -678.116 where: short stacking energy: -286.134 Base-Backbone interact. energy: -0.690 local terms energy: -291.663031 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: -136.800 (S_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: 418 Temperature: 1.050000 Total energy: -1055.979363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.979363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.179363 (E_RNA) where: Base-Base interactions energy: -651.039 where: short stacking energy: -275.627 Base-Backbone interact. energy: -1.692 local terms energy: -266.448598 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1025.699596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.699596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.099596 (E_RNA) where: Base-Base interactions energy: -614.861 where: short stacking energy: -246.769 Base-Backbone interact. energy: -0.649 local terms energy: -253.589770 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -950.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.418888 (E_RNA) where: Base-Base interactions energy: -557.860 where: short stacking energy: -227.283 Base-Backbone interact. energy: -0.647 local terms energy: -233.911951 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -904.178905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.178905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.178905 (E_RNA) where: Base-Base interactions energy: -517.384 where: short stacking energy: -217.057 Base-Backbone interact. energy: -0.634 local terms energy: -233.160292 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -915.030574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.030574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.430574 (E_RNA) where: Base-Base interactions energy: -528.900 where: short stacking energy: -206.358 Base-Backbone interact. energy: -0.557 local terms energy: -228.973667 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: -156.600 (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: 418 Temperature: 1.300000 Total energy: -862.618163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.618163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.018163 (E_RNA) where: Base-Base interactions energy: -487.158 where: short stacking energy: -177.945 Base-Backbone interact. energy: 0.297 local terms energy: -219.157330 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -852.058111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.058111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.458111 (E_RNA) where: Base-Base interactions energy: -494.022 where: short stacking energy: -189.649 Base-Backbone interact. energy: 1.163 local terms energy: -202.599897 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1110.805604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.805604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.405604 (E_RNA) where: Base-Base interactions energy: -644.049 where: short stacking energy: -288.194 Base-Backbone interact. energy: -0.313 local terms energy: -308.043558 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -88.086 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1121.494549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.494549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.094549 (E_RNA) where: Base-Base interactions energy: -670.081 where: short stacking energy: -272.172 Base-Backbone interact. energy: -0.175 local terms energy: -292.839016 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1103.672374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.672374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.472374 (E_RNA) where: Base-Base interactions energy: -664.521 where: short stacking energy: -284.266 Base-Backbone interact. energy: -0.242 local terms energy: -296.709223 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -82.471 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1068.541800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.541800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.741800 (E_RNA) where: Base-Base interactions energy: -649.819 where: short stacking energy: -274.313 Base-Backbone interact. energy: -0.537 local terms energy: -281.386507 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -81.173 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -995.757771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.757771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.957771 (E_RNA) where: Base-Base interactions energy: -585.423 where: short stacking energy: -251.596 Base-Backbone interact. energy: 2.241 local terms energy: -257.776115 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -154.800 (S_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: -906.893731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.893731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.293731 (E_RNA) where: Base-Base interactions energy: -509.301 where: short stacking energy: -220.950 Base-Backbone interact. energy: -0.488 local terms energy: -240.505206 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -947.930849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.930849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.130849 (E_RNA) where: Base-Base interactions energy: -549.799 where: short stacking energy: -226.151 Base-Backbone interact. energy: -1.071 local terms energy: -242.260263 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -881.960874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.960874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.560874 (E_RNA) where: Base-Base interactions energy: -517.881 where: short stacking energy: -199.374 Base-Backbone interact. energy: -0.690 local terms energy: -204.989948 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -862.139094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.139094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.539094 (E_RNA) where: Base-Base interactions energy: -501.690 where: short stacking energy: -199.130 Base-Backbone interact. energy: -0.621 local terms energy: -203.228505 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -842.596762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.596762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.996762 (E_RNA) where: Base-Base interactions energy: -478.061 where: short stacking energy: -190.427 Base-Backbone interact. energy: 1.621 local terms energy: -209.557133 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1130.986668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.986668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.586668 (E_RNA) where: Base-Base interactions energy: -682.718 where: short stacking energy: -290.820 Base-Backbone interact. energy: -1.075 local terms energy: -288.794060 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -84.111 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1085.195912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.195912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.595912 (E_RNA) where: Base-Base interactions energy: -637.467 where: short stacking energy: -279.036 Base-Backbone interact. energy: -0.479 local terms energy: -290.650391 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1092.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.863017 (E_RNA) where: Base-Base interactions energy: -676.248 where: short stacking energy: -289.031 Base-Backbone interact. energy: -1.395 local terms energy: -276.220108 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -81.224 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1063.616080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.616080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.816080 (E_RNA) where: Base-Base interactions energy: -638.578 where: short stacking energy: -273.883 Base-Backbone interact. energy: -0.028 local terms energy: -288.209974 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -85.951 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1001.101433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.101433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.501433 (E_RNA) where: Base-Base interactions energy: -604.927 where: short stacking energy: -246.635 Base-Backbone interact. energy: -2.673 local terms energy: -236.901352 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -944.074601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.074601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.274601 (E_RNA) where: Base-Base interactions energy: -537.641 where: short stacking energy: -221.009 Base-Backbone interact. energy: 0.673 local terms energy: -252.307134 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -927.993475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.993475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.393475 (E_RNA) where: Base-Base interactions energy: -556.645 where: short stacking energy: -216.132 Base-Backbone interact. energy: 7.199 local terms energy: -221.947586 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -907.557050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.557050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.157050 (E_RNA) where: Base-Base interactions energy: -547.929 where: short stacking energy: -231.024 Base-Backbone interact. energy: -2.463 local terms energy: -198.765655 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -864.958631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.958631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.358631 (E_RNA) where: Base-Base interactions energy: -487.111 where: short stacking energy: -211.864 Base-Backbone interact. energy: -1.125 local terms energy: -220.122215 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -836.010651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.010651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.410651 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -184.137 Base-Backbone interact. energy: 2.603 local terms energy: -211.099739 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1125.775628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.775628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.175628 (E_RNA) where: Base-Base interactions energy: -670.038 where: short stacking energy: -286.108 Base-Backbone interact. energy: -0.445 local terms energy: -298.692479 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1122.268430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.268430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.068430 (E_RNA) where: Base-Base interactions energy: -685.173 where: short stacking energy: -299.821 Base-Backbone interact. energy: -0.830 local terms energy: -294.066080 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -86.165 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1075.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.820340 (E_RNA) where: Base-Base interactions energy: -632.086 where: short stacking energy: -274.920 Base-Backbone interact. energy: -0.503 local terms energy: -284.231137 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1076.899886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.899886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.899886 (E_RNA) where: Base-Base interactions energy: -673.699 where: short stacking energy: -291.294 Base-Backbone interact. energy: -0.839 local terms energy: -267.361193 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -82.559 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -991.855954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.855954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.455954 (E_RNA) where: Base-Base interactions energy: -602.138 where: short stacking energy: -256.584 Base-Backbone interact. energy: 3.228 local terms energy: -234.545694 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -954.137112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.137112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.337112 (E_RNA) where: Base-Base interactions energy: -567.987 where: short stacking energy: -220.340 Base-Backbone interact. energy: -1.394 local terms energy: -229.955850 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -949.811588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.811588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.011588 (E_RNA) where: Base-Base interactions energy: -538.269 where: short stacking energy: -236.387 Base-Backbone interact. energy: -1.146 local terms energy: -255.596805 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -909.504840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.504840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.704840 (E_RNA) where: Base-Base interactions energy: -533.439 where: short stacking energy: -223.185 Base-Backbone interact. energy: -1.132 local terms energy: -229.134126 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -848.542633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.542633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.342633 (E_RNA) where: Base-Base interactions energy: -474.188 where: short stacking energy: -191.832 Base-Backbone interact. energy: -0.123 local terms energy: -223.031687 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -843.592270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.592270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.992270 (E_RNA) where: Base-Base interactions energy: -475.697 where: short stacking energy: -191.763 Base-Backbone interact. energy: -0.005 local terms energy: -211.290410 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1151.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.823998 (E_RNA) where: Base-Base interactions energy: -700.189 where: short stacking energy: -295.654 Base-Backbone interact. energy: -0.519 local terms energy: -310.115754 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1108.404895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.404895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.004895 (E_RNA) where: Base-Base interactions energy: -673.108 where: short stacking energy: -276.747 Base-Backbone interact. energy: -0.348 local terms energy: -276.549023 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -78.584 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1067.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.349668 (E_RNA) where: Base-Base interactions energy: -629.779 where: short stacking energy: -268.928 Base-Backbone interact. energy: 2.295 local terms energy: -283.865639 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1067.971632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.971632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.171632 (E_RNA) where: Base-Base interactions energy: -646.619 where: short stacking energy: -270.870 Base-Backbone interact. energy: -0.119 local terms energy: -284.433108 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -83.018 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -999.938780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.938780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.738780 (E_RNA) where: Base-Base interactions energy: -577.120 where: short stacking energy: -248.624 Base-Backbone interact. energy: -1.118 local terms energy: -270.500008 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: -151.200 (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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -950.502003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.502003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.702003 (E_RNA) where: Base-Base interactions energy: -559.029 where: short stacking energy: -215.151 Base-Backbone interact. energy: -1.578 local terms energy: -235.094548 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -943.776740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.776740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.976740 (E_RNA) where: Base-Base interactions energy: -557.559 where: short stacking energy: -231.674 Base-Backbone interact. energy: -0.776 local terms energy: -230.642058 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -70.475 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -891.908629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.908629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.108629 (E_RNA) where: Base-Base interactions energy: -516.565 where: short stacking energy: -205.745 Base-Backbone interact. energy: -0.693 local terms energy: -219.850891 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -848.286552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.286552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.286552 (E_RNA) where: Base-Base interactions energy: -483.199 where: short stacking energy: -201.632 Base-Backbone interact. energy: -0.584 local terms energy: -211.503905 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -839.850871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.850871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.050871 (E_RNA) where: Base-Base interactions energy: -465.975 where: short stacking energy: -189.861 Base-Backbone interact. energy: -1.079 local terms energy: -217.996865 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1166.793270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.793270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.593270 (E_RNA) where: Base-Base interactions energy: -712.807 where: short stacking energy: -294.796 Base-Backbone interact. energy: -2.547 local terms energy: -309.239826 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -88.067 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1097.927088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.927088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.927088 (E_RNA) where: Base-Base interactions energy: -654.953 where: short stacking energy: -284.187 Base-Backbone interact. energy: 0.344 local terms energy: -290.317853 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -48.032 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1078.767849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.767849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.967849 (E_RNA) where: Base-Base interactions energy: -635.762 where: short stacking energy: -281.706 Base-Backbone interact. energy: -1.313 local terms energy: -286.892823 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: -154.800 (S_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: 423 Temperature: 1.050000 Total energy: -1033.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.759887 (E_RNA) where: Base-Base interactions energy: -622.976 where: short stacking energy: -256.233 Base-Backbone interact. energy: -0.086 local terms energy: -251.697881 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1047.545319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.545319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.945319 (E_RNA) where: Base-Base interactions energy: -649.315 where: short stacking energy: -255.290 Base-Backbone interact. energy: -1.434 local terms energy: -267.195963 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -966.712880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.712880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.712880 (E_RNA) where: Base-Base interactions energy: -561.138 where: short stacking energy: -206.519 Base-Backbone interact. energy: -0.822 local terms energy: -251.752250 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -935.314541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.314541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.914541 (E_RNA) where: Base-Base interactions energy: -547.954 where: short stacking energy: -231.052 Base-Backbone interact. energy: -0.748 local terms energy: -228.211637 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -870.109586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.109586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.509586 (E_RNA) where: Base-Base interactions energy: -518.571 where: short stacking energy: -198.148 Base-Backbone interact. energy: 0.928 local terms energy: -195.866573 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: -156.600 (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: 423 Temperature: 1.300000 Total energy: -875.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.003021 (E_RNA) where: Base-Base interactions energy: -496.757 where: short stacking energy: -207.661 Base-Backbone interact. energy: 0.826 local terms energy: -223.072086 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -811.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.669401 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -164.194 Base-Backbone interact. energy: 0.048 local terms energy: -204.762794 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1144.075493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.075493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.675493 (E_RNA) where: Base-Base interactions energy: -691.555 where: short stacking energy: -288.740 Base-Backbone interact. energy: 0.401 local terms energy: -312.521426 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1101.712705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.712705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.912705 (E_RNA) where: Base-Base interactions energy: -668.961 where: short stacking energy: -286.535 Base-Backbone interact. energy: -1.333 local terms energy: -276.618794 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1076.750542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.750542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.350542 (E_RNA) where: Base-Base interactions energy: -624.098 where: short stacking energy: -277.584 Base-Backbone interact. energy: 2.521 local terms energy: -296.773232 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -87.073 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1033.337640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.337640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.737640 (E_RNA) where: Base-Base interactions energy: -610.662 where: short stacking energy: -247.635 Base-Backbone interact. energy: -0.408 local terms energy: -265.668174 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: -156.600 (S_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: 424 Temperature: 1.100000 Total energy: -1069.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.235426 (E_RNA) where: Base-Base interactions energy: -672.226 where: short stacking energy: -264.896 Base-Backbone interact. energy: -0.763 local terms energy: -261.246351 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -999.588097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.588097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.188097 (E_RNA) where: Base-Base interactions energy: -599.039 where: short stacking energy: -226.319 Base-Backbone interact. energy: -1.257 local terms energy: -240.891780 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -918.871314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.871314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.271314 (E_RNA) where: Base-Base interactions energy: -530.336 where: short stacking energy: -220.214 Base-Backbone interact. energy: 1.336 local terms energy: -233.270587 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -872.555744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.555744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.755744 (E_RNA) where: Base-Base interactions energy: -494.942 where: short stacking energy: -201.943 Base-Backbone interact. energy: -2.415 local terms energy: -220.398679 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -883.511824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.511824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.311824 (E_RNA) where: Base-Base interactions energy: -494.785 where: short stacking energy: -209.737 Base-Backbone interact. energy: 1.972 local terms energy: -239.499266 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -844.807499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.807499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.407499 (E_RNA) where: Base-Base interactions energy: -464.180 where: short stacking energy: -174.497 Base-Backbone interact. energy: 1.233 local terms energy: -223.460179 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1135.150810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.150810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.950810 (E_RNA) where: Base-Base interactions energy: -691.663 where: short stacking energy: -305.313 Base-Backbone interact. energy: -0.549 local terms energy: -300.738991 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1097.750820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.750820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.350820 (E_RNA) where: Base-Base interactions energy: -648.790 where: short stacking energy: -284.128 Base-Backbone interact. energy: 0.141 local terms energy: -290.702049 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1062.988566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.988566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.588566 (E_RNA) where: Base-Base interactions energy: -623.489 where: short stacking energy: -261.360 Base-Backbone interact. energy: 0.043 local terms energy: -281.142509 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1052.644428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.644428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.644428 (E_RNA) where: Base-Base interactions energy: -636.741 where: short stacking energy: -254.365 Base-Backbone interact. energy: -0.013 local terms energy: -280.889985 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1025.119586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.119586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.119586 (E_RNA) where: Base-Base interactions energy: -597.653 where: short stacking energy: -237.987 Base-Backbone interact. energy: -0.052 local terms energy: -274.414832 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -997.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.603020 (E_RNA) where: Base-Base interactions energy: -601.334 where: short stacking energy: -236.172 Base-Backbone interact. energy: -1.146 local terms energy: -238.123587 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -912.578001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.778001 (E_RNA) where: Base-Base interactions energy: -514.525 where: short stacking energy: -209.023 Base-Backbone interact. energy: -0.709 local terms energy: -242.543611 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -837.537152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.537152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.937152 (E_RNA) where: Base-Base interactions energy: -478.287 where: short stacking energy: -179.039 Base-Backbone interact. energy: -0.611 local terms energy: -202.038910 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: -156.600 (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: 425 Temperature: 1.300000 Total energy: -865.765191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.765191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.765191 (E_RNA) where: Base-Base interactions energy: -508.437 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.892 local terms energy: -203.436006 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -811.250049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.250049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.650049 (E_RNA) where: Base-Base interactions energy: -462.831 where: short stacking energy: -179.383 Base-Backbone interact. energy: -0.392 local terms energy: -200.426580 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1137.006741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.006741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.606741 (E_RNA) where: Base-Base interactions energy: -704.652 where: short stacking energy: -309.613 Base-Backbone interact. energy: -0.836 local terms energy: -291.119221 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -65.120 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1085.361191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.361191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.561191 (E_RNA) where: Base-Base interactions energy: -624.403 where: short stacking energy: -273.414 Base-Backbone interact. energy: -0.016 local terms energy: -306.142515 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1079.129198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.129198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.329198 (E_RNA) where: Base-Base interactions energy: -661.164 where: short stacking energy: -273.436 Base-Backbone interact. energy: -0.231 local terms energy: -280.934416 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -82.638 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1035.167530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.167530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.567530 (E_RNA) where: Base-Base interactions energy: -618.397 where: short stacking energy: -243.663 Base-Backbone interact. energy: -0.778 local terms energy: -259.392213 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1042.769281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.769281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.169281 (E_RNA) where: Base-Base interactions energy: -608.478 where: short stacking energy: -257.149 Base-Backbone interact. energy: -0.776 local terms energy: -276.915019 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -978.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.228658 (E_RNA) where: Base-Base interactions energy: -594.160 where: short stacking energy: -232.195 Base-Backbone interact. energy: -1.106 local terms energy: -226.962717 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: -156.600 (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: 426 Temperature: 1.200000 Total energy: -867.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.598886 (E_RNA) where: Base-Base interactions energy: -496.189 where: short stacking energy: -194.642 Base-Backbone interact. energy: -0.079 local terms energy: -216.331375 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -897.398122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.398122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.998122 (E_RNA) where: Base-Base interactions energy: -504.924 where: short stacking energy: -208.345 Base-Backbone interact. energy: 2.311 local terms energy: -236.385187 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -848.491400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.491400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.691400 (E_RNA) where: Base-Base interactions energy: -465.531 where: short stacking energy: -208.161 Base-Backbone interact. energy: -2.601 local terms energy: -225.559679 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -803.099268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.099268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.699268 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -180.419 Base-Backbone interact. energy: 0.480 local terms energy: -201.577562 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1153.037957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.037957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.637957 (E_RNA) where: Base-Base interactions energy: -706.082 where: short stacking energy: -304.355 Base-Backbone interact. energy: -0.852 local terms energy: -305.704315 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1111.090131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.090131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.090131 (E_RNA) where: Base-Base interactions energy: -659.151 where: short stacking energy: -288.529 Base-Backbone interact. energy: -0.193 local terms energy: -298.746824 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1083.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.273276 (E_RNA) where: Base-Base interactions energy: -653.860 where: short stacking energy: -270.914 Base-Backbone interact. energy: -1.612 local terms energy: -292.802022 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: -135.000 (S_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: 427 Temperature: 1.050000 Total energy: -1068.649793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.649793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.049793 (E_RNA) where: Base-Base interactions energy: -636.434 where: short stacking energy: -262.696 Base-Backbone interact. energy: -0.867 local terms energy: -274.748195 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1034.714008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.714008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.114008 (E_RNA) where: Base-Base interactions energy: -625.861 where: short stacking energy: -269.114 Base-Backbone interact. energy: -1.442 local terms energy: -250.810731 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -79.661 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -978.682131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.682131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.082131 (E_RNA) where: Base-Base interactions energy: -581.417 where: short stacking energy: -229.891 Base-Backbone interact. energy: 0.976 local terms energy: -241.640958 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: -156.600 (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: 427 Temperature: 1.200000 Total energy: -884.654311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.654311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.654311 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -205.485 Base-Backbone interact. energy: 0.176 local terms energy: -237.967320 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -924.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.211094 (E_RNA) where: Base-Base interactions energy: -509.579 where: short stacking energy: -204.719 Base-Backbone interact. energy: -0.988 local terms energy: -255.643603 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -837.973946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.973946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.573946 (E_RNA) where: Base-Base interactions energy: -473.278 where: short stacking energy: -188.187 Base-Backbone interact. energy: 1.033 local terms energy: -216.328581 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -149.400 (S_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: 427 Temperature: 1.350000 Total energy: -807.423456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.423456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.823456 (E_RNA) where: Base-Base interactions energy: -447.924 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.339 local terms energy: -202.560852 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1149.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.850677 (E_RNA) where: Base-Base interactions energy: -719.259 where: short stacking energy: -310.243 Base-Backbone interact. energy: -0.374 local terms energy: -289.217909 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1094.784670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.784670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.784670 (E_RNA) where: Base-Base interactions energy: -655.504 where: short stacking energy: -285.065 Base-Backbone interact. energy: -1.401 local terms energy: -284.879500 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -82.466 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1048.382046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.382046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.782046 (E_RNA) where: Base-Base interactions energy: -631.973 where: short stacking energy: -260.678 Base-Backbone interact. energy: -1.306 local terms energy: -258.502923 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1080.244988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.244988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.444988 (E_RNA) where: Base-Base interactions energy: -664.132 where: short stacking energy: -270.722 Base-Backbone interact. energy: -0.198 local terms energy: -279.115180 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -75.562 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1007.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.589964 (E_RNA) where: Base-Base interactions energy: -593.513 where: short stacking energy: -251.729 Base-Backbone interact. energy: -0.965 local terms energy: -258.111703 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: -154.800 (S_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: 428 Temperature: 1.150000 Total energy: -965.454452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.454452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.654452 (E_RNA) where: Base-Base interactions energy: -577.580 where: short stacking energy: -239.583 Base-Backbone interact. energy: 2.122 local terms energy: -235.197113 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -902.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.446512 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -213.579 Base-Backbone interact. energy: 1.434 local terms energy: -243.573196 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -860.376864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.376864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.776864 (E_RNA) where: Base-Base interactions energy: -491.447 where: short stacking energy: -202.043 Base-Backbone interact. energy: 1.423 local terms energy: -213.752760 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -872.427677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.427677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.427677 (E_RNA) where: Base-Base interactions energy: -489.691 where: short stacking energy: -185.502 Base-Backbone interact. energy: -2.427 local terms energy: -227.309465 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -834.037738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.037738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.237738 (E_RNA) where: Base-Base interactions energy: -473.515 where: short stacking energy: -195.879 Base-Backbone interact. energy: -1.880 local terms energy: -203.842490 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1162.853844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.853844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.453844 (E_RNA) where: Base-Base interactions energy: -717.800 where: short stacking energy: -310.796 Base-Backbone interact. energy: -0.251 local terms energy: -304.403351 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -90.565 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1100.800226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.800226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.200226 (E_RNA) where: Base-Base interactions energy: -637.865 where: short stacking energy: -283.000 Base-Backbone interact. energy: -0.783 local terms energy: -305.552453 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -90.408 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1065.424212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.424212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.824212 (E_RNA) where: Base-Base interactions energy: -637.714 where: short stacking energy: -272.003 Base-Backbone interact. energy: -1.273 local terms energy: -269.837115 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1086.638374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.638374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.638374 (E_RNA) where: Base-Base interactions energy: -671.784 where: short stacking energy: -272.757 Base-Backbone interact. energy: -1.059 local terms energy: -278.795606 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1015.550397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.550397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.550397 (E_RNA) where: Base-Base interactions energy: -594.590 where: short stacking energy: -258.307 Base-Backbone interact. energy: -0.215 local terms energy: -267.745479 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -970.186785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.186785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.386785 (E_RNA) where: Base-Base interactions energy: -570.844 where: short stacking energy: -228.580 Base-Backbone interact. energy: -1.647 local terms energy: -242.895555 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -53.050 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -942.030275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.030275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.230275 (E_RNA) where: Base-Base interactions energy: -542.905 where: short stacking energy: -222.424 Base-Backbone interact. energy: -1.102 local terms energy: -243.223192 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -868.859499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.859499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059499 (E_RNA) where: Base-Base interactions energy: -515.540 where: short stacking energy: -210.615 Base-Backbone interact. energy: -1.359 local terms energy: -197.160403 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -874.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.336318 (E_RNA) where: Base-Base interactions energy: -523.831 where: short stacking energy: -199.580 Base-Backbone interact. energy: -0.652 local terms energy: -193.853921 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -836.844090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.844090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.044090 (E_RNA) where: Base-Base interactions energy: -488.416 where: short stacking energy: -203.669 Base-Backbone interact. energy: -1.697 local terms energy: -191.931009 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1154.374111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.374111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.174111 (E_RNA) where: Base-Base interactions energy: -701.543 where: short stacking energy: -295.597 Base-Backbone interact. energy: -1.450 local terms energy: -309.181822 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -86.725 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1108.746780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.746780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.946780 (E_RNA) where: Base-Base interactions energy: -671.960 where: short stacking energy: -282.211 Base-Backbone interact. energy: 2.348 local terms energy: -284.334801 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1086.710562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.710562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.910562 (E_RNA) where: Base-Base interactions energy: -654.289 where: short stacking energy: -273.776 Base-Backbone interact. energy: -1.845 local terms energy: -293.776554 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1047.911254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.911254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.311254 (E_RNA) where: Base-Base interactions energy: -629.315 where: short stacking energy: -262.765 Base-Backbone interact. energy: -1.806 local terms energy: -260.189468 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1018.441629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.441629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.841629 (E_RNA) where: Base-Base interactions energy: -597.896 where: short stacking energy: -249.375 Base-Backbone interact. energy: -0.258 local terms energy: -263.687444 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -934.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.297701 (E_RNA) where: Base-Base interactions energy: -543.352 where: short stacking energy: -207.861 Base-Backbone interact. energy: -1.860 local terms energy: -233.085188 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -955.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.500082 (E_RNA) where: Base-Base interactions energy: -574.001 where: short stacking energy: -234.549 Base-Backbone interact. energy: -0.804 local terms energy: -227.695701 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -876.728183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.728183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.928183 (E_RNA) where: Base-Base interactions energy: -495.686 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.835 local terms energy: -225.407448 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -823.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.803377 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -195.632 Base-Backbone interact. energy: -0.421 local terms energy: -212.783865 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -840.329694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.529694 (E_RNA) where: Base-Base interactions energy: -478.457 where: short stacking energy: -184.209 Base-Backbone interact. energy: 2.407 local terms energy: -209.479908 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1149.862989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.862989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.262989 (E_RNA) where: Base-Base interactions energy: -696.501 where: short stacking energy: -295.561 Base-Backbone interact. energy: -0.570 local terms energy: -314.192526 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1107.779588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.779588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.779588 (E_RNA) where: Base-Base interactions energy: -669.295 where: short stacking energy: -279.972 Base-Backbone interact. energy: -0.974 local terms energy: -302.511114 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -86.215 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1071.097165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.097165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.697165 (E_RNA) where: Base-Base interactions energy: -642.401 where: short stacking energy: -274.455 Base-Backbone interact. energy: -0.924 local terms energy: -269.371991 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1049.486205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.486205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.686205 (E_RNA) where: Base-Base interactions energy: -625.307 where: short stacking energy: -263.780 Base-Backbone interact. energy: -0.554 local terms energy: -268.825620 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -990.890731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.890731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.890731 (E_RNA) where: Base-Base interactions energy: -574.443 where: short stacking energy: -247.153 Base-Backbone interact. energy: -0.699 local terms energy: -262.748348 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -951.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.486612 (E_RNA) where: Base-Base interactions energy: -544.668 where: short stacking energy: -234.003 Base-Backbone interact. energy: 2.458 local terms energy: -254.276561 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -936.949375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.949375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.149375 (E_RNA) where: Base-Base interactions energy: -565.423 where: short stacking energy: -218.701 Base-Backbone interact. energy: -0.565 local terms energy: -216.160624 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -57.450 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -842.755605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.955605 (E_RNA) where: Base-Base interactions energy: -485.255 where: short stacking energy: -178.975 Base-Backbone interact. energy: -2.210 local terms energy: -200.490692 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -847.158773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.158773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.758773 (E_RNA) where: Base-Base interactions energy: -495.913 where: short stacking energy: -195.580 Base-Backbone interact. energy: -0.659 local terms energy: -192.186347 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -158.400 (S_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: 431 Temperature: 1.350000 Total energy: -822.546088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.546088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.146088 (E_RNA) where: Base-Base interactions energy: -454.389 where: short stacking energy: -177.744 Base-Backbone interact. energy: -1.734 local terms energy: -208.023762 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1132.988666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.988666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.388666 (E_RNA) where: Base-Base interactions energy: -675.512 where: short stacking energy: -282.826 Base-Backbone interact. energy: -0.440 local terms energy: -318.436309 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -86.627 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1098.058967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.058967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.058967 (E_RNA) where: Base-Base interactions energy: -669.031 where: short stacking energy: -261.477 Base-Backbone interact. energy: -0.432 local terms energy: -293.595827 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1080.710136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.710136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.310136 (E_RNA) where: Base-Base interactions energy: -640.573 where: short stacking energy: -266.703 Base-Backbone interact. energy: -0.233 local terms energy: -281.504507 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -78.856 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1034.261140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.261140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.261140 (E_RNA) where: Base-Base interactions energy: -601.798 where: short stacking energy: -252.342 Base-Backbone interact. energy: -1.197 local terms energy: -278.266408 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1017.734645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.734645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.934645 (E_RNA) where: Base-Base interactions energy: -616.019 where: short stacking energy: -257.746 Base-Backbone interact. energy: 0.353 local terms energy: -247.268664 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -907.212292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.212292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.612292 (E_RNA) where: Base-Base interactions energy: -507.181 where: short stacking energy: -218.874 Base-Backbone interact. energy: -1.203 local terms energy: -242.228213 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -935.919010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.919010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.119010 (E_RNA) where: Base-Base interactions energy: -551.354 where: short stacking energy: -222.836 Base-Backbone interact. energy: -0.600 local terms energy: -229.164959 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -855.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.877781 (E_RNA) where: Base-Base interactions energy: -492.096 where: short stacking energy: -199.667 Base-Backbone interact. energy: 3.131 local terms energy: -207.913103 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -842.523571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.723571 (E_RNA) where: Base-Base interactions energy: -485.517 where: short stacking energy: -201.760 Base-Backbone interact. energy: 0.426 local terms energy: -211.632640 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -830.199055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.199055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.399055 (E_RNA) where: Base-Base interactions energy: -458.010 where: short stacking energy: -174.091 Base-Backbone interact. energy: -1.843 local terms energy: -215.546899 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1154.904864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.904864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.504864 (E_RNA) where: Base-Base interactions energy: -702.999 where: short stacking energy: -294.887 Base-Backbone interact. energy: -0.575 local terms energy: -310.930876 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1076.361805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.361805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.761805 (E_RNA) where: Base-Base interactions energy: -628.529 where: short stacking energy: -274.431 Base-Backbone interact. energy: 0.733 local terms energy: -291.966096 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -73.402 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1082.062824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.062824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.062824 (E_RNA) where: Base-Base interactions energy: -662.015 where: short stacking energy: -265.276 Base-Backbone interact. energy: -1.009 local terms energy: -284.038818 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -135.000 (S_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: 433 Temperature: 1.050000 Total energy: -1035.874709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.874709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.274709 (E_RNA) where: Base-Base interactions energy: -604.255 where: short stacking energy: -245.965 Base-Backbone interact. energy: -1.214 local terms energy: -273.805904 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -994.891906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.891906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.091906 (E_RNA) where: Base-Base interactions energy: -581.401 where: short stacking energy: -231.374 Base-Backbone interact. energy: -0.271 local terms energy: -258.419921 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -961.634649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.634649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.634649 (E_RNA) where: Base-Base interactions energy: -550.688 where: short stacking energy: -225.729 Base-Backbone interact. energy: -1.676 local terms energy: -256.270922 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -900.264570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.264570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.464570 (E_RNA) where: Base-Base interactions energy: -509.862 where: short stacking energy: -212.571 Base-Backbone interact. energy: -1.552 local terms energy: -234.051102 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -857.201567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.201567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.601567 (E_RNA) where: Base-Base interactions energy: -479.332 where: short stacking energy: -198.879 Base-Backbone interact. energy: -0.988 local terms energy: -220.281475 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -830.893405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.693405 (E_RNA) where: Base-Base interactions energy: -462.749 where: short stacking energy: -184.739 Base-Backbone interact. energy: -2.596 local terms energy: -214.348320 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -842.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847173 (E_RNA) where: Base-Base interactions energy: -480.975 where: short stacking energy: -191.547 Base-Backbone interact. energy: -1.022 local terms energy: -205.849774 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1148.164351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.164351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.764351 (E_RNA) where: Base-Base interactions energy: -694.834 where: short stacking energy: -302.843 Base-Backbone interact. energy: 0.902 local terms energy: -313.832613 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -88.409 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1119.988575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.988575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.388575 (E_RNA) where: Base-Base interactions energy: -667.435 where: short stacking energy: -299.034 Base-Backbone interact. energy: -0.122 local terms energy: -295.831636 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -87.753 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1070.207399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.207399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.207399 (E_RNA) where: Base-Base interactions energy: -649.729 where: short stacking energy: -269.970 Base-Backbone interact. energy: -0.267 local terms energy: -285.211500 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: -135.000 (S_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: 434 Temperature: 1.050000 Total energy: -1027.669879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.669879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.069879 (E_RNA) where: Base-Base interactions energy: -608.868 where: short stacking energy: -260.834 Base-Backbone interact. energy: -0.740 local terms energy: -261.462587 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1009.912540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.912540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.312540 (E_RNA) where: Base-Base interactions energy: -588.082 where: short stacking energy: -248.277 Base-Backbone interact. energy: 1.595 local terms energy: -266.825960 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -963.520953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.520953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.120953 (E_RNA) where: Base-Base interactions energy: -550.389 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.225 local terms energy: -254.507675 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -922.546412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.546412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.746412 (E_RNA) where: Base-Base interactions energy: -525.008 where: short stacking energy: -220.432 Base-Backbone interact. energy: 0.434 local terms energy: -243.172107 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -841.956383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.956383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.956383 (E_RNA) where: Base-Base interactions energy: -471.742 where: short stacking energy: -181.386 Base-Backbone interact. energy: -0.951 local terms energy: -216.263183 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -852.171898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.171898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.771898 (E_RNA) where: Base-Base interactions energy: -490.245 where: short stacking energy: -191.767 Base-Backbone interact. energy: -0.593 local terms energy: -202.933735 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -158.400 (S_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: 434 Temperature: 1.350000 Total energy: -828.695786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.695786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.895786 (E_RNA) where: Base-Base interactions energy: -460.261 where: short stacking energy: -179.564 Base-Backbone interact. energy: -1.554 local terms energy: -212.080615 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1148.264715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.264715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.064715 (E_RNA) where: Base-Base interactions energy: -709.007 where: short stacking energy: -306.182 Base-Backbone interact. energy: -0.578 local terms energy: -305.480286 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1091.054241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.054241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.054241 (E_RNA) where: Base-Base interactions energy: -666.871 where: short stacking energy: -277.107 Base-Backbone interact. energy: -0.606 local terms energy: -288.577522 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1085.362143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.362143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.962143 (E_RNA) where: Base-Base interactions energy: -640.181 where: short stacking energy: -270.170 Base-Backbone interact. energy: -0.623 local terms energy: -286.158708 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -84.293 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1019.271834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.271834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.871834 (E_RNA) where: Base-Base interactions energy: -607.692 where: short stacking energy: -267.095 Base-Backbone interact. energy: -0.498 local terms energy: -252.681970 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -73.013 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1021.547825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.547825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.947825 (E_RNA) where: Base-Base interactions energy: -611.967 where: short stacking energy: -258.160 Base-Backbone interact. energy: -1.153 local terms energy: -251.827382 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -937.008222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.008222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.408222 (E_RNA) where: Base-Base interactions energy: -539.490 where: short stacking energy: -221.824 Base-Backbone interact. energy: -0.850 local terms energy: -240.068365 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -906.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.137866 (E_RNA) where: Base-Base interactions energy: -511.046 where: short stacking energy: -206.057 Base-Backbone interact. energy: -0.396 local terms energy: -243.696295 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -890.311936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.311936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.711936 (E_RNA) where: Base-Base interactions energy: -524.320 where: short stacking energy: -204.736 Base-Backbone interact. energy: -0.827 local terms energy: -208.564950 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: -156.600 (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: 435 Temperature: 1.300000 Total energy: -835.513835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.513835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.913835 (E_RNA) where: Base-Base interactions energy: -462.763 where: short stacking energy: -190.241 Base-Backbone interact. energy: -1.139 local terms energy: -215.011425 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -843.941893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.941893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.341893 (E_RNA) where: Base-Base interactions energy: -480.308 where: short stacking energy: -194.571 Base-Backbone interact. energy: -0.334 local terms energy: -206.699337 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1135.908072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.908072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.708072 (E_RNA) where: Base-Base interactions energy: -689.821 where: short stacking energy: -301.950 Base-Backbone interact. energy: 2.487 local terms energy: -306.373407 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -88.203 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1107.713742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.713742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.913742 (E_RNA) where: Base-Base interactions energy: -688.701 where: short stacking energy: -280.492 Base-Backbone interact. energy: -1.610 local terms energy: -280.602317 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -62.662 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1089.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.177167 (E_RNA) where: Base-Base interactions energy: -644.588 where: short stacking energy: -280.487 Base-Backbone interact. energy: -1.021 local terms energy: -289.568203 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: -154.800 (S_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: 436 Temperature: 1.050000 Total energy: -1039.083283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.083283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.683283 (E_RNA) where: Base-Base interactions energy: -621.825 where: short stacking energy: -257.242 Base-Backbone interact. energy: -1.297 local terms energy: -257.560603 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1019.554894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.554894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.154894 (E_RNA) where: Base-Base interactions energy: -589.322 where: short stacking energy: -243.383 Base-Backbone interact. energy: -1.763 local terms energy: -270.069928 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -953.422026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.422026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.822026 (E_RNA) where: Base-Base interactions energy: -559.666 where: short stacking energy: -218.869 Base-Backbone interact. energy: 0.917 local terms energy: -238.073214 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -156.600 (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: 436 Temperature: 1.200000 Total energy: -911.150614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.150614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.150614 (E_RNA) where: Base-Base interactions energy: -508.269 where: short stacking energy: -200.333 Base-Backbone interact. energy: -1.219 local terms energy: -248.662622 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: -153.000 (S_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: 436 Temperature: 1.250000 Total energy: -879.475214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.475214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.875214 (E_RNA) where: Base-Base interactions energy: -516.532 where: short stacking energy: -207.201 Base-Backbone interact. energy: 0.999 local terms energy: -207.341565 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: -156.600 (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: 436 Temperature: 1.300000 Total energy: -848.763750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.763750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.963750 (E_RNA) where: Base-Base interactions energy: -493.570 where: short stacking energy: -188.718 Base-Backbone interact. energy: -0.847 local terms energy: -199.546443 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -839.193508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.193508 (E_RNA) where: Base-Base interactions energy: -480.557 where: short stacking energy: -192.459 Base-Backbone interact. energy: -0.506 local terms energy: -205.130902 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1144.839575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.839575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.439575 (E_RNA) where: Base-Base interactions energy: -688.727 where: short stacking energy: -284.310 Base-Backbone interact. energy: -1.613 local terms energy: -314.098847 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1093.994300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.994300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.994300 (E_RNA) where: Base-Base interactions energy: -680.732 where: short stacking energy: -277.771 Base-Backbone interact. energy: -0.345 local terms energy: -277.917539 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -78.052 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1107.629009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.629009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.829009 (E_RNA) where: Base-Base interactions energy: -659.389 where: short stacking energy: -280.084 Base-Backbone interact. energy: -0.853 local terms energy: -292.587656 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: -154.800 (S_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: 437 Temperature: 1.050000 Total energy: -1056.782397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.782397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.982397 (E_RNA) where: Base-Base interactions energy: -631.454 where: short stacking energy: -252.968 Base-Backbone interact. energy: 4.296 local terms energy: -274.825165 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1021.293584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.293584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.693584 (E_RNA) where: Base-Base interactions energy: -613.409 where: short stacking energy: -253.102 Base-Backbone interact. energy: -0.054 local terms energy: -251.230622 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -969.029679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.629679 (E_RNA) where: Base-Base interactions energy: -565.005 where: short stacking energy: -211.930 Base-Backbone interact. energy: 1.433 local terms energy: -247.057804 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -921.156206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.156206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.756206 (E_RNA) where: Base-Base interactions energy: -532.762 where: short stacking energy: -226.481 Base-Backbone interact. energy: 0.105 local terms energy: -230.099166 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -902.885032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.885032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.085032 (E_RNA) where: Base-Base interactions energy: -513.958 where: short stacking energy: -221.049 Base-Backbone interact. energy: -0.669 local terms energy: -233.458334 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -867.955843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.955843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.955843 (E_RNA) where: Base-Base interactions energy: -499.774 where: short stacking energy: -208.496 Base-Backbone interact. energy: 0.294 local terms energy: -215.475443 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -832.227627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.227627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.427627 (E_RNA) where: Base-Base interactions energy: -476.861 where: short stacking energy: -189.133 Base-Backbone interact. energy: 1.898 local terms energy: -211.464659 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: -145.800 (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: 438 Temperature: 0.900000 Total energy: -1127.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.492197 (E_RNA) where: Base-Base interactions energy: -697.274 where: short stacking energy: -295.601 Base-Backbone interact. energy: 0.306 local terms energy: -293.524442 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -91.722 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1130.826070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.826070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.626070 (E_RNA) where: Base-Base interactions energy: -691.524 where: short stacking energy: -290.222 Base-Backbone interact. energy: -0.750 local terms energy: -296.352027 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -88.835 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1071.598052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.598052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.998052 (E_RNA) where: Base-Base interactions energy: -632.836 where: short stacking energy: -264.328 Base-Backbone interact. energy: 0.328 local terms energy: -282.490001 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -80.418 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1045.445280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.445280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.645280 (E_RNA) where: Base-Base interactions energy: -624.003 where: short stacking energy: -265.531 Base-Backbone interact. energy: -0.532 local terms energy: -266.110479 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -991.359478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.359478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.559478 (E_RNA) where: Base-Base interactions energy: -590.552 where: short stacking energy: -243.138 Base-Backbone interact. energy: -0.128 local terms energy: -245.879770 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: -154.800 (S_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: 438 Temperature: 1.150000 Total energy: -925.105375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.105375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.305375 (E_RNA) where: Base-Base interactions energy: -533.840 where: short stacking energy: -230.814 Base-Backbone interact. energy: -0.100 local terms energy: -236.365391 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -952.777739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.777739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.777739 (E_RNA) where: Base-Base interactions energy: -552.103 where: short stacking energy: -226.291 Base-Backbone interact. energy: -1.937 local terms energy: -245.738044 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -909.552296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.552296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.552296 (E_RNA) where: Base-Base interactions energy: -519.249 where: short stacking energy: -216.566 Base-Backbone interact. energy: -3.294 local terms energy: -234.009378 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -860.756691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.756691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.956691 (E_RNA) where: Base-Base interactions energy: -487.231 where: short stacking energy: -188.271 Base-Backbone interact. energy: -1.486 local terms energy: -217.240138 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -831.925221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.925221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.125221 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -181.156 Base-Backbone interact. energy: 1.003 local terms energy: -207.376196 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: -154.800 (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: 439 Temperature: 0.900000 Total energy: -1152.506327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.506327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.706327 (E_RNA) where: Base-Base interactions energy: -713.905 where: short stacking energy: -297.846 Base-Backbone interact. energy: -1.003 local terms energy: -300.797585 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -83.753 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1127.834957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.434957 (E_RNA) where: Base-Base interactions energy: -685.497 where: short stacking energy: -290.505 Base-Backbone interact. energy: -0.995 local terms energy: -300.942836 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1079.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.478200 (E_RNA) where: Base-Base interactions energy: -640.452 where: short stacking energy: -284.604 Base-Backbone interact. energy: -0.547 local terms energy: -280.478932 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -84.653 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1025.225535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.225535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.625535 (E_RNA) where: Base-Base interactions energy: -593.709 where: short stacking energy: -247.286 Base-Backbone interact. energy: -0.990 local terms energy: -273.926912 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -991.110309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.110309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.510309 (E_RNA) where: Base-Base interactions energy: -569.438 where: short stacking energy: -237.979 Base-Backbone interact. energy: -1.408 local terms energy: -263.663894 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -943.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.486133 (E_RNA) where: Base-Base interactions energy: -537.812 where: short stacking energy: -214.890 Base-Backbone interact. energy: -1.712 local terms energy: -246.962330 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -892.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.184262 (E_RNA) where: Base-Base interactions energy: -506.126 where: short stacking energy: -198.994 Base-Backbone interact. energy: -1.048 local terms energy: -231.010326 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -859.056681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.056681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.256681 (E_RNA) where: Base-Base interactions energy: -488.500 where: short stacking energy: -196.519 Base-Backbone interact. energy: -1.141 local terms energy: -214.616118 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -872.972385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.372385 (E_RNA) where: Base-Base interactions energy: -506.770 where: short stacking energy: -213.047 Base-Backbone interact. energy: 0.435 local terms energy: -210.037708 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -819.123841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.123841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.523841 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -180.441 Base-Backbone interact. energy: 1.952 local terms energy: -203.570516 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1148.878442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.878442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.078442 (E_RNA) where: Base-Base interactions energy: -717.008 where: short stacking energy: -305.614 Base-Backbone interact. energy: -0.036 local terms energy: -295.034240 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -92.096 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1122.008169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.008169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.408169 (E_RNA) where: Base-Base interactions energy: -688.027 where: short stacking energy: -283.197 Base-Backbone interact. energy: -0.854 local terms energy: -294.527509 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1086.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.478411 (E_RNA) where: Base-Base interactions energy: -645.481 where: short stacking energy: -268.992 Base-Backbone interact. energy: -0.242 local terms energy: -282.754705 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1044.179765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.179765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.779765 (E_RNA) where: Base-Base interactions energy: -619.370 where: short stacking energy: -263.971 Base-Backbone interact. energy: -0.104 local terms energy: -266.306325 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -969.450022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.450022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.850022 (E_RNA) where: Base-Base interactions energy: -556.138 where: short stacking energy: -240.541 Base-Backbone interact. energy: 0.500 local terms energy: -257.212285 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -986.686246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.686246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.086246 (E_RNA) where: Base-Base interactions energy: -582.807 where: short stacking energy: -242.954 Base-Backbone interact. energy: 2.152 local terms energy: -249.430747 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: -156.600 (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: 440 Temperature: 1.200000 Total energy: -902.001635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.001635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.401635 (E_RNA) where: Base-Base interactions energy: -527.821 where: short stacking energy: -223.338 Base-Backbone interact. energy: -2.036 local terms energy: -215.544911 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -881.264221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.264221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.264221 (E_RNA) where: Base-Base interactions energy: -530.133 where: short stacking energy: -208.177 Base-Backbone interact. energy: -0.057 local terms energy: -198.074288 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -865.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.033264 (E_RNA) where: Base-Base interactions energy: -506.773 where: short stacking energy: -191.346 Base-Backbone interact. energy: -0.306 local terms energy: -206.954283 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -850.727232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.727232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.127232 (E_RNA) where: Base-Base interactions energy: -497.843 where: short stacking energy: -188.663 Base-Backbone interact. energy: -1.122 local terms energy: -195.161667 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1140.068179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.668179 (E_RNA) where: Base-Base interactions energy: -688.587 where: short stacking energy: -295.800 Base-Backbone interact. energy: -0.665 local terms energy: -310.416417 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -95.766 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1126.989102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.989102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.989102 (E_RNA) where: Base-Base interactions energy: -689.429 where: short stacking energy: -274.846 Base-Backbone interact. energy: -0.446 local terms energy: -302.114172 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1064.180755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.180755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.780755 (E_RNA) where: Base-Base interactions energy: -609.224 where: short stacking energy: -260.278 Base-Backbone interact. energy: -0.966 local terms energy: -295.590772 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1013.229799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.229799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.429799 (E_RNA) where: Base-Base interactions energy: -592.361 where: short stacking energy: -257.163 Base-Backbone interact. energy: -2.150 local terms energy: -263.918972 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -967.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.649022 (E_RNA) where: Base-Base interactions energy: -559.813 where: short stacking energy: -228.435 Base-Backbone interact. energy: -2.524 local terms energy: -248.311520 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -989.914248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.914248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.114248 (E_RNA) where: Base-Base interactions energy: -579.107 where: short stacking energy: -253.831 Base-Backbone interact. energy: 0.389 local terms energy: -256.395608 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -920.574351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.574351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.574351 (E_RNA) where: Base-Base interactions energy: -542.792 where: short stacking energy: -235.045 Base-Backbone interact. energy: -1.688 local terms energy: -223.094492 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -854.914901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.914901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.314901 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -201.781 Base-Backbone interact. energy: 1.901 local terms energy: -213.553613 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -838.538482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.538482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.138482 (E_RNA) where: Base-Base interactions energy: -467.688 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.763 local terms energy: -211.687478 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -837.129176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.129176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.729176 (E_RNA) where: Base-Base interactions energy: -486.879 where: short stacking energy: -182.074 Base-Backbone interact. energy: -1.475 local terms energy: -190.375484 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1148.397291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.397291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.797291 (E_RNA) where: Base-Base interactions energy: -702.150 where: short stacking energy: -292.205 Base-Backbone interact. energy: -0.602 local terms energy: -307.044840 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1130.012012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.012012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.212012 (E_RNA) where: Base-Base interactions energy: -696.945 where: short stacking energy: -294.331 Base-Backbone interact. energy: -1.316 local terms energy: -294.950960 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1066.308543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.308543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.708543 (E_RNA) where: Base-Base interactions energy: -627.361 where: short stacking energy: -280.623 Base-Backbone interact. energy: 2.807 local terms energy: -285.153768 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -78.522 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1044.274625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.274625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.674625 (E_RNA) where: Base-Base interactions energy: -620.284 where: short stacking energy: -271.173 Base-Backbone interact. energy: -0.124 local terms energy: -267.267077 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -980.535101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.535101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.935101 (E_RNA) where: Base-Base interactions energy: -562.724 where: short stacking energy: -246.350 Base-Backbone interact. energy: -0.821 local terms energy: -260.390852 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -945.852450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.852450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.252450 (E_RNA) where: Base-Base interactions energy: -558.355 where: short stacking energy: -245.882 Base-Backbone interact. energy: -0.375 local terms energy: -230.522429 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -915.289582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.289582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.489582 (E_RNA) where: Base-Base interactions energy: -540.214 where: short stacking energy: -218.580 Base-Backbone interact. energy: 1.400 local terms energy: -221.675799 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -893.281999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.281999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.681999 (E_RNA) where: Base-Base interactions energy: -534.505 where: short stacking energy: -209.245 Base-Backbone interact. energy: -0.231 local terms energy: -201.946250 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -860.066676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.066676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.066676 (E_RNA) where: Base-Base interactions energy: -485.392 where: short stacking energy: -187.540 Base-Backbone interact. energy: 0.865 local terms energy: -222.539448 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -845.335945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.335945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.735945 (E_RNA) where: Base-Base interactions energy: -484.563 where: short stacking energy: -198.088 Base-Backbone interact. energy: -0.866 local terms energy: -203.307568 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1145.782834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.782834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.182834 (E_RNA) where: Base-Base interactions energy: -693.861 where: short stacking energy: -304.151 Base-Backbone interact. energy: -0.202 local terms energy: -313.119413 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1080.938081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.938081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.138081 (E_RNA) where: Base-Base interactions energy: -654.812 where: short stacking energy: -288.250 Base-Backbone interact. energy: 0.002 local terms energy: -271.328046 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1097.688953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.688953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.888953 (E_RNA) where: Base-Base interactions energy: -666.792 where: short stacking energy: -267.498 Base-Backbone interact. energy: -0.623 local terms energy: -293.474680 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -83.942 Dist. restrs. and SS energy: -136.800 (S_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: 443 Temperature: 1.050000 Total energy: -1039.369631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.369631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.569631 (E_RNA) where: Base-Base interactions energy: -609.974 where: short stacking energy: -267.607 Base-Backbone interact. energy: -0.554 local terms energy: -274.041419 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -61.997 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -987.902652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.902652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.902652 (E_RNA) where: Base-Base interactions energy: -594.361 where: short stacking energy: -233.333 Base-Backbone interact. energy: 1.574 local terms energy: -242.115048 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -960.123703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.123703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.523703 (E_RNA) where: Base-Base interactions energy: -567.272 where: short stacking energy: -241.022 Base-Backbone interact. energy: 2.403 local terms energy: -238.655417 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -939.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.160464 (E_RNA) where: Base-Base interactions energy: -560.903 where: short stacking energy: -222.496 Base-Backbone interact. energy: 1.152 local terms energy: -223.409526 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -59.483 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -866.006447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.006447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.206447 (E_RNA) where: Base-Base interactions energy: -515.424 where: short stacking energy: -205.858 Base-Backbone interact. energy: -2.014 local terms energy: -193.769203 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -868.114504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.114504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.914504 (E_RNA) where: Base-Base interactions energy: -506.142 where: short stacking energy: -205.970 Base-Backbone interact. energy: 0.464 local terms energy: -211.236593 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -835.312975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.312975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.312975 (E_RNA) where: Base-Base interactions energy: -471.363 where: short stacking energy: -205.201 Base-Backbone interact. energy: -1.424 local terms energy: -209.526034 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1144.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.338648 (E_RNA) where: Base-Base interactions energy: -698.270 where: short stacking energy: -295.633 Base-Backbone interact. energy: -0.834 local terms energy: -305.234668 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -65.570 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1110.797716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.797716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.197716 (E_RNA) where: Base-Base interactions energy: -668.557 where: short stacking energy: -295.102 Base-Backbone interact. energy: -0.159 local terms energy: -285.481774 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -83.620 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1125.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.605820 (E_RNA) where: Base-Base interactions energy: -695.072 where: short stacking energy: -286.265 Base-Backbone interact. energy: -0.515 local terms energy: -297.019034 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1025.762245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.762245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.962245 (E_RNA) where: Base-Base interactions energy: -606.677 where: short stacking energy: -254.395 Base-Backbone interact. energy: -1.313 local terms energy: -262.972229 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -966.452661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.452661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.052661 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -217.911 Base-Backbone interact. energy: -0.061 local terms energy: -253.783142 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -944.657161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.657161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.257161 (E_RNA) where: Base-Base interactions energy: -555.292 where: short stacking energy: -212.769 Base-Backbone interact. energy: -1.050 local terms energy: -229.914631 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -925.926068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.926068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.326068 (E_RNA) where: Base-Base interactions energy: -540.331 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.887 local terms energy: -228.108355 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -865.232450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.232450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.632450 (E_RNA) where: Base-Base interactions energy: -509.795 where: short stacking energy: -193.007 Base-Backbone interact. energy: -1.642 local terms energy: -197.195665 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -867.089640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.089640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.289640 (E_RNA) where: Base-Base interactions energy: -484.821 where: short stacking energy: -202.173 Base-Backbone interact. energy: 3.344 local terms energy: -230.812348 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -825.939671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.939671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.539671 (E_RNA) where: Base-Base interactions energy: -499.894 where: short stacking energy: -186.167 Base-Backbone interact. energy: 3.545 local terms energy: -180.190258 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1138.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.769103 (E_RNA) where: Base-Base interactions energy: -704.836 where: short stacking energy: -301.213 Base-Backbone interact. energy: -1.088 local terms energy: -291.844655 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -87.612 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1117.641964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.641964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.641964 (E_RNA) where: Base-Base interactions energy: -686.536 where: short stacking energy: -294.693 Base-Backbone interact. energy: -1.607 local terms energy: -294.499149 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1092.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.655928 (E_RNA) where: Base-Base interactions energy: -649.974 where: short stacking energy: -277.450 Base-Backbone interact. energy: -0.052 local terms energy: -285.629559 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -57.390 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -85.833 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1025.968240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.968240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.368240 (E_RNA) where: Base-Base interactions energy: -603.457 where: short stacking energy: -254.488 Base-Backbone interact. energy: 0.354 local terms energy: -266.265281 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -982.761860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.761860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.361860 (E_RNA) where: Base-Base interactions energy: -549.271 where: short stacking energy: -238.778 Base-Backbone interact. energy: -2.628 local terms energy: -272.462372 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: -158.400 (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: 445 Temperature: 1.150000 Total energy: -973.590174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.590174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.990174 (E_RNA) where: Base-Base interactions energy: -579.314 where: short stacking energy: -234.240 Base-Backbone interact. energy: 0.618 local terms energy: -238.294679 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -64.599 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -917.311459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.311459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.711459 (E_RNA) where: Base-Base interactions energy: -547.523 where: short stacking energy: -221.631 Base-Backbone interact. energy: 0.023 local terms energy: -213.211401 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -916.378932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.378932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.578932 (E_RNA) where: Base-Base interactions energy: -536.446 where: short stacking energy: -232.305 Base-Backbone interact. energy: 1.346 local terms energy: -226.479011 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -863.991403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.991403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.591403 (E_RNA) where: Base-Base interactions energy: -498.372 where: short stacking energy: -195.141 Base-Backbone interact. energy: 0.562 local terms energy: -207.781939 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: -158.400 (S_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: 445 Temperature: 1.350000 Total energy: -840.688688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.688688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.088688 (E_RNA) where: Base-Base interactions energy: -480.206 where: short stacking energy: -196.221 Base-Backbone interact. energy: -0.488 local terms energy: -203.395076 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1154.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.603219 (E_RNA) where: Base-Base interactions energy: -704.539 where: short stacking energy: -298.528 Base-Backbone interact. energy: -0.720 local terms energy: -308.344081 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1126.590074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.590074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.590074 (E_RNA) where: Base-Base interactions energy: -698.430 where: short stacking energy: -284.310 Base-Backbone interact. energy: -1.199 local terms energy: -291.960206 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -81.268 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1095.388609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.388609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.988609 (E_RNA) where: Base-Base interactions energy: -641.390 where: short stacking energy: -284.346 Base-Backbone interact. energy: -0.306 local terms energy: -295.292510 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -81.728 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1033.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.946478 (E_RNA) where: Base-Base interactions energy: -601.977 where: short stacking energy: -254.556 Base-Backbone interact. energy: -1.188 local terms energy: -277.781134 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -988.210334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.210334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.610334 (E_RNA) where: Base-Base interactions energy: -580.325 where: short stacking energy: -235.531 Base-Backbone interact. energy: 4.369 local terms energy: -255.654666 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -959.006983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.006983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.406983 (E_RNA) where: Base-Base interactions energy: -559.618 where: short stacking energy: -232.550 Base-Backbone interact. energy: -0.736 local terms energy: -242.053401 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -156.600 (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: 446 Temperature: 1.200000 Total energy: -941.998819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.998819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.798819 (E_RNA) where: Base-Base interactions energy: -541.712 where: short stacking energy: -212.069 Base-Backbone interact. energy: 0.482 local terms energy: -249.568085 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -932.203204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.203204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.603204 (E_RNA) where: Base-Base interactions energy: -540.441 where: short stacking energy: -229.021 Base-Backbone interact. energy: -0.613 local terms energy: -234.548660 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -873.882567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.882567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.282567 (E_RNA) where: Base-Base interactions energy: -501.525 where: short stacking energy: -194.396 Base-Backbone interact. energy: -2.911 local terms energy: -212.847155 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -831.648369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.648369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.048369 (E_RNA) where: Base-Base interactions energy: -463.655 where: short stacking energy: -186.266 Base-Backbone interact. energy: -0.066 local terms energy: -211.326943 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1145.774263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.774263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.374263 (E_RNA) where: Base-Base interactions energy: -693.569 where: short stacking energy: -308.966 Base-Backbone interact. energy: -0.283 local terms energy: -311.522264 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -92.613 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1117.030787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.030787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.830787 (E_RNA) where: Base-Base interactions energy: -683.313 where: short stacking energy: -278.344 Base-Backbone interact. energy: -1.433 local terms energy: -299.085449 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -86.721 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1093.779564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.779564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.179564 (E_RNA) where: Base-Base interactions energy: -640.029 where: short stacking energy: -280.189 Base-Backbone interact. energy: -0.833 local terms energy: -296.317863 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -81.807 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1046.820615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.820615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.420615 (E_RNA) where: Base-Base interactions energy: -632.491 where: short stacking energy: -266.393 Base-Backbone interact. energy: -0.514 local terms energy: -255.415365 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -999.915647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.915647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.515647 (E_RNA) where: Base-Base interactions energy: -594.370 where: short stacking energy: -242.741 Base-Backbone interact. energy: -0.191 local terms energy: -246.954738 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: -158.400 (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: 447 Temperature: 1.150000 Total energy: -966.155154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.155154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.755154 (E_RNA) where: Base-Base interactions energy: -572.177 where: short stacking energy: -234.967 Base-Backbone interact. energy: 2.762 local terms energy: -238.339927 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -948.236530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.236530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.636530 (E_RNA) where: Base-Base interactions energy: -558.865 where: short stacking energy: -241.732 Base-Backbone interact. energy: -0.868 local terms energy: -231.902700 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -889.867972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.867972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.267972 (E_RNA) where: Base-Base interactions energy: -519.530 where: short stacking energy: -197.736 Base-Backbone interact. energy: -2.567 local terms energy: -211.171504 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -881.599565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.599565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.799565 (E_RNA) where: Base-Base interactions energy: -506.513 where: short stacking energy: -182.633 Base-Backbone interact. energy: 0.218 local terms energy: -220.504707 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -833.013279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.013279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.413279 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -178.309 Base-Backbone interact. energy: 0.037 local terms energy: -208.705244 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1167.803142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.803142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.203142 (E_RNA) where: Base-Base interactions energy: -732.271 where: short stacking energy: -309.413 Base-Backbone interact. energy: -0.931 local terms energy: -296.001498 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -87.064 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1108.666139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.866139 (E_RNA) where: Base-Base interactions energy: -698.268 where: short stacking energy: -281.074 Base-Backbone interact. energy: -0.118 local terms energy: -273.479528 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1084.187797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.187797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.187797 (E_RNA) where: Base-Base interactions energy: -645.908 where: short stacking energy: -277.486 Base-Backbone interact. energy: -1.213 local terms energy: -284.067352 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: -153.000 (S_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: 448 Temperature: 1.050000 Total energy: -1023.369878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.369878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.969878 (E_RNA) where: Base-Base interactions energy: -601.079 where: short stacking energy: -232.624 Base-Backbone interact. energy: -1.220 local terms energy: -262.670918 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -983.521918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.521918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.721918 (E_RNA) where: Base-Base interactions energy: -577.598 where: short stacking energy: -231.432 Base-Backbone interact. energy: -0.815 local terms energy: -250.309006 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: -154.800 (S_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: 448 Temperature: 1.150000 Total energy: -950.904528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.904528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.504528 (E_RNA) where: Base-Base interactions energy: -542.774 where: short stacking energy: -242.826 Base-Backbone interact. energy: -0.087 local terms energy: -249.643551 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -945.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.928790 (E_RNA) where: Base-Base interactions energy: -548.168 where: short stacking energy: -215.246 Base-Backbone interact. energy: -1.832 local terms energy: -236.929344 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -920.649171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.649171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.849171 (E_RNA) where: Base-Base interactions energy: -552.440 where: short stacking energy: -246.578 Base-Backbone interact. energy: 1.926 local terms energy: -215.335118 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -871.905617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.905617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.905617 (E_RNA) where: Base-Base interactions energy: -495.327 where: short stacking energy: -199.870 Base-Backbone interact. energy: -0.214 local terms energy: -223.364042 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -828.962104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.962104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.362104 (E_RNA) where: Base-Base interactions energy: -453.919 where: short stacking energy: -186.722 Base-Backbone interact. energy: 1.142 local terms energy: -219.585190 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1158.712231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.712231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.512231 (E_RNA) where: Base-Base interactions energy: -715.945 where: short stacking energy: -296.123 Base-Backbone interact. energy: -0.958 local terms energy: -299.608867 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1110.108627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.108627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.308627 (E_RNA) where: Base-Base interactions energy: -680.980 where: short stacking energy: -281.226 Base-Backbone interact. energy: -2.174 local terms energy: -290.155591 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1060.339063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.339063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.739063 (E_RNA) where: Base-Base interactions energy: -625.602 where: short stacking energy: -277.443 Base-Backbone interact. energy: 0.154 local terms energy: -278.291902 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -80.399 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1028.592340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.592340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.792340 (E_RNA) where: Base-Base interactions energy: -612.400 where: short stacking energy: -260.765 Base-Backbone interact. energy: -0.465 local terms energy: -260.927180 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1011.355335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.355335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.755335 (E_RNA) where: Base-Base interactions energy: -585.875 where: short stacking energy: -257.684 Base-Backbone interact. energy: -0.201 local terms energy: -268.678565 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -988.400118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.400118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.600118 (E_RNA) where: Base-Base interactions energy: -585.091 where: short stacking energy: -245.709 Base-Backbone interact. energy: -0.227 local terms energy: -248.282292 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -67.976 Dist. restrs. and SS energy: -154.800 (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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -891.978282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.978282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.378282 (E_RNA) where: Base-Base interactions energy: -500.974 where: short stacking energy: -204.707 Base-Backbone interact. energy: -0.611 local terms energy: -233.793989 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -893.744108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.744108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.944108 (E_RNA) where: Base-Base interactions energy: -504.163 where: short stacking energy: -210.943 Base-Backbone interact. energy: -0.843 local terms energy: -233.938216 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -882.428928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.428928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.828928 (E_RNA) where: Base-Base interactions energy: -518.038 where: short stacking energy: -197.009 Base-Backbone interact. energy: 0.814 local terms energy: -208.605085 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -836.622472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.622472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.422472 (E_RNA) where: Base-Base interactions energy: -480.357 where: short stacking energy: -188.619 Base-Backbone interact. energy: 0.302 local terms energy: -205.367165 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1136.233456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.233456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.033456 (E_RNA) where: Base-Base interactions energy: -698.939 where: short stacking energy: -311.359 Base-Backbone interact. energy: -0.550 local terms energy: -294.543617 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -90.748 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1137.117222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.117222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.117222 (E_RNA) where: Base-Base interactions energy: -705.729 where: short stacking energy: -287.477 Base-Backbone interact. energy: -1.265 local terms energy: -295.123336 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -88.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1054.380719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.380719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.980719 (E_RNA) where: Base-Base interactions energy: -627.808 where: short stacking energy: -252.508 Base-Backbone interact. energy: -0.442 local terms energy: -267.730262 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1037.949236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.549236 (E_RNA) where: Base-Base interactions energy: -610.723 where: short stacking energy: -258.895 Base-Backbone interact. energy: 0.229 local terms energy: -269.055677 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -999.457256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.457256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.657256 (E_RNA) where: Base-Base interactions energy: -591.809 where: short stacking energy: -239.527 Base-Backbone interact. energy: -0.601 local terms energy: -252.246569 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: -154.800 (S_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: 450 Temperature: 1.150000 Total energy: -941.097458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.097458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.497458 (E_RNA) where: Base-Base interactions energy: -525.393 where: short stacking energy: -219.020 Base-Backbone interact. energy: -0.885 local terms energy: -258.219351 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -939.634346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.634346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.034346 (E_RNA) where: Base-Base interactions energy: -533.155 where: short stacking energy: -223.481 Base-Backbone interact. energy: 0.213 local terms energy: -250.092432 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -900.718685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.718685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.918685 (E_RNA) where: Base-Base interactions energy: -507.036 where: short stacking energy: -210.221 Base-Backbone interact. energy: -0.634 local terms energy: -238.248822 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -879.397278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.397278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.797278 (E_RNA) where: Base-Base interactions energy: -513.773 where: short stacking energy: -198.008 Base-Backbone interact. energy: -1.022 local terms energy: -208.002251 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -832.904912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.904912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.304912 (E_RNA) where: Base-Base interactions energy: -488.640 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.805 local terms energy: -186.860150 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1130.901779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.901779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.301779 (E_RNA) where: Base-Base interactions energy: -690.407 where: short stacking energy: -276.140 Base-Backbone interact. energy: 0.079 local terms energy: -301.973039 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -88.233 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1126.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.100684 (E_RNA) where: Base-Base interactions energy: -693.042 where: short stacking energy: -296.428 Base-Backbone interact. energy: -0.520 local terms energy: -297.539105 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1046.172511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.172511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.772511 (E_RNA) where: Base-Base interactions energy: -622.401 where: short stacking energy: -270.033 Base-Backbone interact. energy: -1.356 local terms energy: -264.015879 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1023.156353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.156353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.756353 (E_RNA) where: Base-Base interactions energy: -595.719 where: short stacking energy: -269.006 Base-Backbone interact. energy: -3.194 local terms energy: -265.843640 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -77.620 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1011.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.317180 (E_RNA) where: Base-Base interactions energy: -604.841 where: short stacking energy: -242.864 Base-Backbone interact. energy: -0.176 local terms energy: -250.300750 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -960.203734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.203734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.203734 (E_RNA) where: Base-Base interactions energy: -563.305 where: short stacking energy: -226.560 Base-Backbone interact. energy: -0.397 local terms energy: -243.501757 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -918.728268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.728268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.928268 (E_RNA) where: Base-Base interactions energy: -504.528 where: short stacking energy: -218.692 Base-Backbone interact. energy: -2.466 local terms energy: -256.935052 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -877.061280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.061280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.261280 (E_RNA) where: Base-Base interactions energy: -491.469 where: short stacking energy: -211.152 Base-Backbone interact. energy: -1.303 local terms energy: -229.489351 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -849.513892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.513892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.113892 (E_RNA) where: Base-Base interactions energy: -490.993 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.602 local terms energy: -199.519270 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -158.400 (S_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: 451 Temperature: 1.350000 Total energy: -821.603512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.603512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.403512 (E_RNA) where: Base-Base interactions energy: -455.287 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.970 local terms energy: -214.146036 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1146.442908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.442908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.642908 (E_RNA) where: Base-Base interactions energy: -697.731 where: short stacking energy: -292.514 Base-Backbone interact. energy: -0.245 local terms energy: -311.667290 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -88.853 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1124.912688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.912688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.912688 (E_RNA) where: Base-Base interactions energy: -691.820 where: short stacking energy: -290.995 Base-Backbone interact. energy: -1.216 local terms energy: -296.876938 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -88.049 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1042.987807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.987807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.387807 (E_RNA) where: Base-Base interactions energy: -604.096 where: short stacking energy: -267.558 Base-Backbone interact. energy: -1.941 local terms energy: -280.350241 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1057.305845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.305845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.705845 (E_RNA) where: Base-Base interactions energy: -649.363 where: short stacking energy: -260.818 Base-Backbone interact. energy: -1.191 local terms energy: -250.151816 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1038.761758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.761758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.161758 (E_RNA) where: Base-Base interactions energy: -608.386 where: short stacking energy: -268.504 Base-Backbone interact. energy: -0.755 local terms energy: -273.021106 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -955.729875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.729875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.129875 (E_RNA) where: Base-Base interactions energy: -578.205 where: short stacking energy: -229.456 Base-Backbone interact. energy: -0.924 local terms energy: -220.001535 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: -156.600 (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: 452 Temperature: 1.200000 Total energy: -951.636536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.636536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.636536 (E_RNA) where: Base-Base interactions energy: -561.011 where: short stacking energy: -226.750 Base-Backbone interact. energy: 2.193 local terms energy: -239.818714 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -864.387817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.387817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.787817 (E_RNA) where: Base-Base interactions energy: -501.631 where: short stacking energy: -206.708 Base-Backbone interact. energy: -1.058 local terms energy: -205.098899 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -823.362949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.362949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762949 (E_RNA) where: Base-Base interactions energy: -465.605 where: short stacking energy: -182.004 Base-Backbone interact. energy: 1.200 local terms energy: -202.358569 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -865.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.995969 (E_RNA) where: Base-Base interactions energy: -488.628 where: short stacking energy: -199.738 Base-Backbone interact. energy: -0.765 local terms energy: -224.602991 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1142.759484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.759484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.959484 (E_RNA) where: Base-Base interactions energy: -705.886 where: short stacking energy: -299.204 Base-Backbone interact. energy: 0.180 local terms energy: -300.253641 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1117.112508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.112508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.512508 (E_RNA) where: Base-Base interactions energy: -684.020 where: short stacking energy: -295.786 Base-Backbone interact. energy: -0.481 local terms energy: -294.011569 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1074.450046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.450046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.850046 (E_RNA) where: Base-Base interactions energy: -639.171 where: short stacking energy: -265.272 Base-Backbone interact. energy: -0.274 local terms energy: -278.405637 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -79.158 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1027.284582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.284582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.884582 (E_RNA) where: Base-Base interactions energy: -610.076 where: short stacking energy: -264.965 Base-Backbone interact. energy: -0.186 local terms energy: -258.622579 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1020.930283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.930283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.330283 (E_RNA) where: Base-Base interactions energy: -615.970 where: short stacking energy: -255.658 Base-Backbone interact. energy: -0.501 local terms energy: -247.859181 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1015.031164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.031164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.831164 (E_RNA) where: Base-Base interactions energy: -598.199 where: short stacking energy: -241.261 Base-Backbone interact. energy: -0.644 local terms energy: -264.988405 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -910.267281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.267281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.467281 (E_RNA) where: Base-Base interactions energy: -527.888 where: short stacking energy: -220.950 Base-Backbone interact. energy: 1.487 local terms energy: -229.066356 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -875.535337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.535337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.935337 (E_RNA) where: Base-Base interactions energy: -501.376 where: short stacking energy: -211.327 Base-Backbone interact. energy: 0.524 local terms energy: -218.084033 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -833.600265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.600265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.800265 (E_RNA) where: Base-Base interactions energy: -472.730 where: short stacking energy: -191.103 Base-Backbone interact. energy: -0.561 local terms energy: -205.509394 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -849.009091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.009091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.609091 (E_RNA) where: Base-Base interactions energy: -477.983 where: short stacking energy: -194.691 Base-Backbone interact. energy: -1.107 local terms energy: -211.518921 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1157.148567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.148567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.148567 (E_RNA) where: Base-Base interactions energy: -702.506 where: short stacking energy: -294.900 Base-Backbone interact. energy: -1.328 local terms energy: -318.314602 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -92.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1125.337602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.337602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.737602 (E_RNA) where: Base-Base interactions energy: -682.724 where: short stacking energy: -287.492 Base-Backbone interact. energy: -0.505 local terms energy: -303.508450 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -83.037 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1082.750896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.750896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.150896 (E_RNA) where: Base-Base interactions energy: -650.805 where: short stacking energy: -273.169 Base-Backbone interact. energy: -0.186 local terms energy: -275.160173 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -75.492 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1060.556035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.556035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.756035 (E_RNA) where: Base-Base interactions energy: -640.977 where: short stacking energy: -283.083 Base-Backbone interact. energy: -1.069 local terms energy: -263.709962 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1030.927247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.927247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.327247 (E_RNA) where: Base-Base interactions energy: -609.939 where: short stacking energy: -248.947 Base-Backbone interact. energy: -1.523 local terms energy: -262.865210 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -939.174587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.174587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.374587 (E_RNA) where: Base-Base interactions energy: -531.353 where: short stacking energy: -226.804 Base-Backbone interact. energy: -0.211 local terms energy: -252.810250 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -971.812078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.812078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.412078 (E_RNA) where: Base-Base interactions energy: -578.708 where: short stacking energy: -251.003 Base-Backbone interact. energy: -1.996 local terms energy: -241.708164 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: -149.400 (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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -888.964941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.964941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.364941 (E_RNA) where: Base-Base interactions energy: -510.396 where: short stacking energy: -200.754 Base-Backbone interact. energy: -1.247 local terms energy: -220.722728 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -871.042689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.042689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.642689 (E_RNA) where: Base-Base interactions energy: -480.044 where: short stacking energy: -193.514 Base-Backbone interact. energy: -1.623 local terms energy: -230.975266 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. 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: -833.012057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.012057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.012057 (E_RNA) where: Base-Base interactions energy: -471.640 where: short stacking energy: -203.551 Base-Backbone interact. energy: 0.177 local terms energy: -208.549509 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1139.506064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.506064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.706064 (E_RNA) where: Base-Base interactions energy: -681.897 where: short stacking energy: -304.489 Base-Backbone interact. energy: -0.171 local terms energy: -320.638553 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -51.921 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1106.053819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.053819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.253819 (E_RNA) where: Base-Base interactions energy: -689.408 where: short stacking energy: -297.503 Base-Backbone interact. energy: -0.214 local terms energy: -279.631831 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -85.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1092.130987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.130987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.730987 (E_RNA) where: Base-Base interactions energy: -632.772 where: short stacking energy: -280.267 Base-Backbone interact. energy: -0.237 local terms energy: -300.722320 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1027.111591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.111591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.711591 (E_RNA) where: Base-Base interactions energy: -596.313 where: short stacking energy: -256.114 Base-Backbone interact. energy: -0.345 local terms energy: -272.052698 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1010.575740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.575740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.175740 (E_RNA) where: Base-Base interactions energy: -597.175 where: short stacking energy: -240.914 Base-Backbone interact. energy: -0.679 local terms energy: -254.322051 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: -158.400 (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: 455 Temperature: 1.150000 Total energy: -941.594900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.594900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.194900 (E_RNA) where: Base-Base interactions energy: -519.539 where: short stacking energy: -232.805 Base-Backbone interact. energy: 0.276 local terms energy: -263.932387 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -911.166272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.166272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.766272 (E_RNA) where: Base-Base interactions energy: -512.038 where: short stacking energy: -202.329 Base-Backbone interact. energy: -1.597 local terms energy: -239.131356 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -896.034369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.434369 (E_RNA) where: Base-Base interactions energy: -518.802 where: short stacking energy: -212.367 Base-Backbone interact. energy: -1.591 local terms energy: -219.041351 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -863.067867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.067867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.867867 (E_RNA) where: Base-Base interactions energy: -499.441 where: short stacking energy: -194.202 Base-Backbone interact. energy: 4.642 local terms energy: -217.068419 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -849.765314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.765314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.965314 (E_RNA) where: Base-Base interactions energy: -485.901 where: short stacking energy: -194.983 Base-Backbone interact. energy: 0.645 local terms energy: -209.709434 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -154.800 (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: 456 Temperature: 0.900000 Total energy: -1164.190005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.190005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.390005 (E_RNA) where: Base-Base interactions energy: -717.700 where: short stacking energy: -299.122 Base-Backbone interact. energy: -0.077 local terms energy: -309.612964 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -90.986 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1123.589141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.589141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.189141 (E_RNA) where: Base-Base interactions energy: -696.675 where: short stacking energy: -293.861 Base-Backbone interact. energy: -1.108 local terms energy: -285.405510 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1074.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.879893 (E_RNA) where: Base-Base interactions energy: -627.912 where: short stacking energy: -273.028 Base-Backbone interact. energy: -0.956 local terms energy: -289.012393 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1052.668845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.668845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.868845 (E_RNA) where: Base-Base interactions energy: -617.957 where: short stacking energy: -255.281 Base-Backbone interact. energy: -1.188 local terms energy: -278.724239 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1024.244153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.244153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.044153 (E_RNA) where: Base-Base interactions energy: -614.713 where: short stacking energy: -273.367 Base-Backbone interact. energy: -0.007 local terms energy: -258.324148 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: -151.200 (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: 456 Temperature: 1.150000 Total energy: -958.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.928919 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -244.002 Base-Backbone interact. energy: -0.865 local terms energy: -249.454503 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -926.226902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.226902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.826902 (E_RNA) where: Base-Base interactions energy: -529.167 where: short stacking energy: -215.659 Base-Backbone interact. energy: -1.823 local terms energy: -236.836824 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -886.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.287193 (E_RNA) where: Base-Base interactions energy: -504.471 where: short stacking energy: -196.850 Base-Backbone interact. energy: 4.454 local terms energy: -228.270164 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: -158.400 (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: 456 Temperature: 1.300000 Total energy: -848.494580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.494580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.694580 (E_RNA) where: Base-Base interactions energy: -456.427 where: short stacking energy: -184.263 Base-Backbone interact. energy: -0.752 local terms energy: -236.515343 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -835.294578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.294578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.094578 (E_RNA) where: Base-Base interactions energy: -494.454 where: short stacking energy: -205.363 Base-Backbone interact. energy: 0.158 local terms energy: -198.798211 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: -142.200 (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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1153.350547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.350547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.350547 (E_RNA) where: Base-Base interactions energy: -714.016 where: short stacking energy: -302.504 Base-Backbone interact. energy: -0.299 local terms energy: -304.035608 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -90.691 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1115.984257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.984257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.584257 (E_RNA) where: Base-Base interactions energy: -692.604 where: short stacking energy: -299.020 Base-Backbone interact. energy: 0.523 local terms energy: -283.503596 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -87.450 Dist. restrs. and SS energy: -140.400 (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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1066.352524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.352524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.752524 (E_RNA) where: Base-Base interactions energy: -628.282 where: short stacking energy: -259.014 Base-Backbone interact. energy: 0.458 local terms energy: -281.928656 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1049.147127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.147127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.747127 (E_RNA) where: Base-Base interactions energy: -617.203 where: short stacking energy: -256.652 Base-Backbone interact. energy: -0.383 local terms energy: -273.161620 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -83.212 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1029.153725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.753725 (E_RNA) where: Base-Base interactions energy: -613.404 where: short stacking energy: -240.326 Base-Backbone interact. energy: -1.856 local terms energy: -255.493742 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -961.115422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.115422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.715422 (E_RNA) where: Base-Base interactions energy: -551.721 where: short stacking energy: -229.817 Base-Backbone interact. energy: 0.362 local terms energy: -251.356096 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -923.160521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.160521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.360521 (E_RNA) where: Base-Base interactions energy: -534.296 where: short stacking energy: -231.382 Base-Backbone interact. energy: -0.663 local terms energy: -233.401574 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -931.639949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.639949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.239949 (E_RNA) where: Base-Base interactions energy: -528.735 where: short stacking energy: -204.594 Base-Backbone interact. energy: -1.193 local terms energy: -243.312082 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -61.456 Dist. restrs. and SS energy: -158.400 (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: 457 Temperature: 1.300000 Total energy: -853.707688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.707688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.707688 (E_RNA) where: Base-Base interactions energy: -476.114 where: short stacking energy: -205.594 Base-Backbone interact. energy: 0.307 local terms energy: -224.900041 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -834.207490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.807490 (E_RNA) where: Base-Base interactions energy: -473.584 where: short stacking energy: -184.074 Base-Backbone interact. energy: -0.693 local terms energy: -210.530455 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1154.821304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.821304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.821304 (E_RNA) where: Base-Base interactions energy: -713.275 where: short stacking energy: -305.849 Base-Backbone interact. energy: -1.845 local terms energy: -304.700800 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -95.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1097.933786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.933786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.333786 (E_RNA) where: Base-Base interactions energy: -679.530 where: short stacking energy: -292.660 Base-Backbone interact. energy: -0.642 local terms energy: -279.162113 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -82.659 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1053.752159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.752159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.352159 (E_RNA) where: Base-Base interactions energy: -621.334 where: short stacking energy: -262.913 Base-Backbone interact. energy: -0.744 local terms energy: -273.273522 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1029.704128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.704128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.704128 (E_RNA) where: Base-Base interactions energy: -617.959 where: short stacking energy: -252.146 Base-Backbone interact. energy: -1.010 local terms energy: -257.735190 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -985.025709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.025709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.625709 (E_RNA) where: Base-Base interactions energy: -572.120 where: short stacking energy: -230.575 Base-Backbone interact. energy: -0.655 local terms energy: -253.850719 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -950.915803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.915803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.115803 (E_RNA) where: Base-Base interactions energy: -571.338 where: short stacking energy: -221.114 Base-Backbone interact. energy: -1.129 local terms energy: -223.648702 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -932.992882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.992882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.592882 (E_RNA) where: Base-Base interactions energy: -532.550 where: short stacking energy: -208.125 Base-Backbone interact. energy: -0.323 local terms energy: -241.719913 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -920.594154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.594154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.994154 (E_RNA) where: Base-Base interactions energy: -522.044 where: short stacking energy: -209.461 Base-Backbone interact. energy: 0.284 local terms energy: -242.234994 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -864.094247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.094247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.494247 (E_RNA) where: Base-Base interactions energy: -499.394 where: short stacking energy: -207.384 Base-Backbone interact. energy: 1.822 local terms energy: -209.922077 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -843.866724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.866724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.066724 (E_RNA) where: Base-Base interactions energy: -476.467 where: short stacking energy: -190.383 Base-Backbone interact. energy: 1.062 local terms energy: -213.662002 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: -154.800 (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: 459 Temperature: 0.900000 Total energy: -1151.036190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.036190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.036190 (E_RNA) where: Base-Base interactions energy: -702.793 where: short stacking energy: -302.377 Base-Backbone interact. energy: -0.285 local terms energy: -312.958596 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -68.568 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -92.149 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1106.112690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.112690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.512690 (E_RNA) where: Base-Base interactions energy: -675.629 where: short stacking energy: -297.965 Base-Backbone interact. energy: -0.378 local terms energy: -291.506514 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -84.501 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1040.766911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.766911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.366911 (E_RNA) where: Base-Base interactions energy: -601.326 where: short stacking energy: -262.242 Base-Backbone interact. energy: -1.497 local terms energy: -279.544158 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1067.684594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.684594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.684594 (E_RNA) where: Base-Base interactions energy: -627.829 where: short stacking energy: -260.297 Base-Backbone interact. energy: -1.434 local terms energy: -285.421892 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -68.109 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -973.936094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.936094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.336094 (E_RNA) where: Base-Base interactions energy: -561.888 where: short stacking energy: -233.153 Base-Backbone interact. energy: -0.272 local terms energy: -255.176031 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -967.994693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.994693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.594693 (E_RNA) where: Base-Base interactions energy: -574.641 where: short stacking energy: -240.000 Base-Backbone interact. energy: 0.623 local terms energy: -235.576644 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -918.076582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.076582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.076582 (E_RNA) where: Base-Base interactions energy: -521.928 where: short stacking energy: -216.952 Base-Backbone interact. energy: -1.945 local terms energy: -241.203476 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -902.266855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.266855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.866855 (E_RNA) where: Base-Base interactions energy: -520.296 where: short stacking energy: -212.969 Base-Backbone interact. energy: -0.404 local terms energy: -223.166464 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: -158.400 (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: 459 Temperature: 1.300000 Total energy: -879.676489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.676489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.876489 (E_RNA) where: Base-Base interactions energy: -510.511 where: short stacking energy: -204.072 Base-Backbone interact. energy: -1.613 local terms energy: -212.752949 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -833.776049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.776049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.376049 (E_RNA) where: Base-Base interactions energy: -476.588 where: short stacking energy: -194.083 Base-Backbone interact. energy: -1.127 local terms energy: -215.660960 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1135.466258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.466258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.666258 (E_RNA) where: Base-Base interactions energy: -688.159 where: short stacking energy: -292.453 Base-Backbone interact. energy: -0.571 local terms energy: -309.935569 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -64.660 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -93.432 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1090.533716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.533716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.133716 (E_RNA) where: Base-Base interactions energy: -651.681 where: short stacking energy: -269.810 Base-Backbone interact. energy: -0.570 local terms energy: -297.882872 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -81.003 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1080.198373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.198373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.598373 (E_RNA) where: Base-Base interactions energy: -635.977 where: short stacking energy: -274.040 Base-Backbone interact. energy: -0.744 local terms energy: -286.877835 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1040.941405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.941405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.341405 (E_RNA) where: Base-Base interactions energy: -614.474 where: short stacking energy: -258.366 Base-Backbone interact. energy: 3.448 local terms energy: -273.314842 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -982.534519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.534519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.134519 (E_RNA) where: Base-Base interactions energy: -571.159 where: short stacking energy: -226.663 Base-Backbone interact. energy: -0.266 local terms energy: -252.709002 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -996.445115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.445115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.445115 (E_RNA) where: Base-Base interactions energy: -603.909 where: short stacking energy: -231.503 Base-Backbone interact. energy: -0.902 local terms energy: -238.634328 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -933.123984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.123984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.123984 (E_RNA) where: Base-Base interactions energy: -566.322 where: short stacking energy: -227.066 Base-Backbone interact. energy: 3.043 local terms energy: -216.844829 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: -153.000 (S_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: 460 Temperature: 1.250000 Total energy: -880.030057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.030057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.030057 (E_RNA) where: Base-Base interactions energy: -491.815 where: short stacking energy: -192.937 Base-Backbone interact. energy: 0.036 local terms energy: -235.251095 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -862.526248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.526248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.526248 (E_RNA) where: Base-Base interactions energy: -488.052 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.502 local terms energy: -220.972179 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -830.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.040471 (E_RNA) where: Base-Base interactions energy: -478.126 where: short stacking energy: -195.018 Base-Backbone interact. energy: -0.844 local terms energy: -193.071118 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1129.183358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.183358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.383358 (E_RNA) where: Base-Base interactions energy: -702.865 where: short stacking energy: -299.378 Base-Backbone interact. energy: -0.287 local terms energy: -289.231466 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1122.382981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.382981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.782981 (E_RNA) where: Base-Base interactions energy: -696.203 where: short stacking energy: -278.555 Base-Backbone interact. energy: -0.383 local terms energy: -287.197008 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1084.589640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.589640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.189640 (E_RNA) where: Base-Base interactions energy: -641.845 where: short stacking energy: -269.419 Base-Backbone interact. energy: 0.064 local terms energy: -284.408422 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1006.575830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.575830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.175830 (E_RNA) where: Base-Base interactions energy: -583.713 where: short stacking energy: -249.000 Base-Backbone interact. energy: -1.869 local terms energy: -262.593914 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -64.257 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -973.819870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.819870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.219870 (E_RNA) where: Base-Base interactions energy: -559.740 where: short stacking energy: -243.106 Base-Backbone interact. energy: -2.237 local terms energy: -255.243194 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -993.819330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.819330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.019330 (E_RNA) where: Base-Base interactions energy: -586.863 where: short stacking energy: -232.998 Base-Backbone interact. energy: 0.422 local terms energy: -252.578558 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -934.116793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.116793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.516793 (E_RNA) where: Base-Base interactions energy: -528.694 where: short stacking energy: -213.669 Base-Backbone interact. energy: -1.328 local terms energy: -247.494717 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -909.725964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.725964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.325964 (E_RNA) where: Base-Base interactions energy: -520.284 where: short stacking energy: -234.984 Base-Backbone interact. energy: 2.838 local terms energy: -233.880123 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -855.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.485670 (E_RNA) where: Base-Base interactions energy: -480.433 where: short stacking energy: -198.174 Base-Backbone interact. energy: -0.518 local terms energy: -223.534306 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -816.002469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.002469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.002469 (E_RNA) where: Base-Base interactions energy: -476.095 where: short stacking energy: -188.547 Base-Backbone interact. energy: 1.032 local terms energy: -187.939503 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1123.479031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.479031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.479031 (E_RNA) where: Base-Base interactions energy: -690.250 where: short stacking energy: -296.566 Base-Backbone interact. energy: 2.623 local terms energy: -300.852097 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -64.571 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -88.019 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1112.319631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.319631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.719631 (E_RNA) where: Base-Base interactions energy: -678.317 where: short stacking energy: -292.862 Base-Backbone interact. energy: -0.979 local terms energy: -294.422736 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -85.007 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1076.432249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.432249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.832249 (E_RNA) where: Base-Base interactions energy: -652.864 where: short stacking energy: -272.449 Base-Backbone interact. energy: -0.594 local terms energy: -266.374393 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1049.806793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.806793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.206793 (E_RNA) where: Base-Base interactions energy: -634.372 where: short stacking energy: -270.364 Base-Backbone interact. energy: 0.368 local terms energy: -259.202164 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: -156.600 (S_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: 462 Temperature: 1.100000 Total energy: -1026.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.416759 (E_RNA) where: Base-Base interactions energy: -598.574 where: short stacking energy: -263.470 Base-Backbone interact. energy: 0.553 local terms energy: -271.395537 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -964.047139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.047139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.447139 (E_RNA) where: Base-Base interactions energy: -548.484 where: short stacking energy: -236.660 Base-Backbone interact. energy: 0.156 local terms energy: -259.118737 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: -156.600 (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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -942.796225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.796225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.396225 (E_RNA) where: Base-Base interactions energy: -533.590 where: short stacking energy: -221.771 Base-Backbone interact. energy: -0.785 local terms energy: -250.020283 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -891.492752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.492752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.692752 (E_RNA) where: Base-Base interactions energy: -512.931 where: short stacking energy: -207.673 Base-Backbone interact. energy: 0.585 local terms energy: -224.346635 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -892.390541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.390541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.590541 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -210.954 Base-Backbone interact. energy: 1.340 local terms energy: -222.745738 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -821.331957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.331957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.331957 (E_RNA) where: Base-Base interactions energy: -476.325 where: short stacking energy: -186.871 Base-Backbone interact. energy: 0.028 local terms energy: -192.035175 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1154.688072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.688072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.888072 (E_RNA) where: Base-Base interactions energy: -706.591 where: short stacking energy: -301.136 Base-Backbone interact. energy: -0.512 local terms energy: -310.784583 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -90.851 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1083.614545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.614545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.014545 (E_RNA) where: Base-Base interactions energy: -641.257 where: short stacking energy: -264.349 Base-Backbone interact. energy: -0.825 local terms energy: -284.932520 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1108.342001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.742001 (E_RNA) where: Base-Base interactions energy: -687.957 where: short stacking energy: -283.856 Base-Backbone interact. energy: -0.092 local terms energy: -281.693802 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -80.027 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1041.060138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.060138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.460138 (E_RNA) where: Base-Base interactions energy: -616.870 where: short stacking energy: -262.085 Base-Backbone interact. energy: -0.743 local terms energy: -266.847437 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -156.600 (S_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: 463 Temperature: 1.100000 Total energy: -961.331783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.331783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.131783 (E_RNA) where: Base-Base interactions energy: -566.339 where: short stacking energy: -229.160 Base-Backbone interact. energy: -1.273 local terms energy: -242.519858 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -959.955016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.955016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.155016 (E_RNA) where: Base-Base interactions energy: -563.723 where: short stacking energy: -231.305 Base-Backbone interact. energy: -1.308 local terms energy: -240.124225 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -928.638568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.638568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.838568 (E_RNA) where: Base-Base interactions energy: -542.730 where: short stacking energy: -220.330 Base-Backbone interact. energy: -0.692 local terms energy: -230.416205 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -907.726555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.726555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.926555 (E_RNA) where: Base-Base interactions energy: -518.639 where: short stacking energy: -202.169 Base-Backbone interact. energy: -0.401 local terms energy: -233.886577 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -853.106649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.506649 (E_RNA) where: Base-Base interactions energy: -489.874 where: short stacking energy: -194.674 Base-Backbone interact. energy: 1.264 local terms energy: -207.896231 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -817.843849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.843849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.843849 (E_RNA) where: Base-Base interactions energy: -456.840 where: short stacking energy: -177.178 Base-Backbone interact. energy: -1.306 local terms energy: -206.697415 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1139.125786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.125786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.325786 (E_RNA) where: Base-Base interactions energy: -704.088 where: short stacking energy: -294.661 Base-Backbone interact. energy: -0.529 local terms energy: -297.708963 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -88.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1084.176044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.176044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.776044 (E_RNA) where: Base-Base interactions energy: -640.601 where: short stacking energy: -264.921 Base-Backbone interact. energy: -0.457 local terms energy: -284.717221 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1113.299360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.099360 (E_RNA) where: Base-Base interactions energy: -662.774 where: short stacking energy: -280.619 Base-Backbone interact. energy: -1.056 local terms energy: -307.269685 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: -142.200 (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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1037.646203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.646203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.846203 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -255.869 Base-Backbone interact. energy: 0.769 local terms energy: -284.388958 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1027.039475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.039475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.439475 (E_RNA) where: Base-Base interactions energy: -599.759 where: short stacking energy: -253.942 Base-Backbone interact. energy: 1.992 local terms energy: -272.673030 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -979.949908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.949908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.949908 (E_RNA) where: Base-Base interactions energy: -577.579 where: short stacking energy: -246.681 Base-Backbone interact. energy: 0.697 local terms energy: -250.067298 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -906.886042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.886042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.286042 (E_RNA) where: Base-Base interactions energy: -511.155 where: short stacking energy: -222.415 Base-Backbone interact. energy: -0.010 local terms energy: -239.121401 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -879.240519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.240519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.240519 (E_RNA) where: Base-Base interactions energy: -481.435 where: short stacking energy: -195.823 Base-Backbone interact. energy: -0.532 local terms energy: -244.273341 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -844.183569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.383569 (E_RNA) where: Base-Base interactions energy: -492.542 where: short stacking energy: -190.280 Base-Backbone interact. energy: -0.888 local terms energy: -195.953430 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -843.468586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.468586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.668586 (E_RNA) where: Base-Base interactions energy: -489.258 where: short stacking energy: -198.718 Base-Backbone interact. energy: -0.765 local terms energy: -198.645296 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: -154.800 (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: 465 Temperature: 0.900000 Total energy: -1137.177255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.177255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.377255 (E_RNA) where: Base-Base interactions energy: -692.853 where: short stacking energy: -292.099 Base-Backbone interact. energy: -1.179 local terms energy: -306.345816 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1152.299144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.299144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.699144 (E_RNA) where: Base-Base interactions energy: -700.922 where: short stacking energy: -303.713 Base-Backbone interact. energy: -0.397 local terms energy: -312.380142 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -90.808 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1076.659816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.659816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.859816 (E_RNA) where: Base-Base interactions energy: -650.249 where: short stacking energy: -275.335 Base-Backbone interact. energy: -0.440 local terms energy: -271.171091 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: -154.800 (S_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: 465 Temperature: 1.050000 Total energy: -1048.260632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.260632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.660632 (E_RNA) where: Base-Base interactions energy: -620.909 where: short stacking energy: -278.161 Base-Backbone interact. energy: 0.337 local terms energy: -271.088995 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: -156.600 (S_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: 465 Temperature: 1.100000 Total energy: -1047.288873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.288873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.888873 (E_RNA) where: Base-Base interactions energy: -627.649 where: short stacking energy: -273.835 Base-Backbone interact. energy: 0.784 local terms energy: -262.023477 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -946.291177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.291177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.291177 (E_RNA) where: Base-Base interactions energy: -546.563 where: short stacking energy: -226.307 Base-Backbone interact. energy: -0.727 local terms energy: -246.000999 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -956.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.579345 (E_RNA) where: Base-Base interactions energy: -561.207 where: short stacking energy: -245.274 Base-Backbone interact. energy: -1.694 local terms energy: -235.677996 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -897.611346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.611346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.811346 (E_RNA) where: Base-Base interactions energy: -510.069 where: short stacking energy: -219.942 Base-Backbone interact. energy: -0.334 local terms energy: -232.408693 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -854.403168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.403168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.003168 (E_RNA) where: Base-Base interactions energy: -476.801 where: short stacking energy: -201.308 Base-Backbone interact. energy: -0.383 local terms energy: -218.818851 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -830.724958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.724958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.724958 (E_RNA) where: Base-Base interactions energy: -476.145 where: short stacking energy: -189.570 Base-Backbone interact. energy: -1.796 local terms energy: -199.784460 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1158.758469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.758469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.558469 (E_RNA) where: Base-Base interactions energy: -714.015 where: short stacking energy: -304.333 Base-Backbone interact. energy: -0.331 local terms energy: -302.212519 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1119.177705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.177705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.377705 (E_RNA) where: Base-Base interactions energy: -693.175 where: short stacking energy: -288.767 Base-Backbone interact. energy: -0.686 local terms energy: -288.516280 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1051.118558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.118558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.718558 (E_RNA) where: Base-Base interactions energy: -621.373 where: short stacking energy: -276.205 Base-Backbone interact. energy: 0.855 local terms energy: -272.200090 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1032.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.868201 (E_RNA) where: Base-Base interactions energy: -603.587 where: short stacking energy: -252.387 Base-Backbone interact. energy: -0.963 local terms energy: -273.318150 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -75.216 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1046.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.611908 (E_RNA) where: Base-Base interactions energy: -611.283 where: short stacking energy: -260.481 Base-Backbone interact. energy: -0.977 local terms energy: -275.352200 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -948.304789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.304789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.904789 (E_RNA) where: Base-Base interactions energy: -548.161 where: short stacking energy: -234.465 Base-Backbone interact. energy: -1.681 local terms energy: -240.063407 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -64.648 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -902.322822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.322822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.922822 (E_RNA) where: Base-Base interactions energy: -494.594 where: short stacking energy: -200.520 Base-Backbone interact. energy: -2.172 local terms energy: -247.157044 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -913.494800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.494800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.894800 (E_RNA) where: Base-Base interactions energy: -522.982 where: short stacking energy: -217.595 Base-Backbone interact. energy: -1.098 local terms energy: -241.815067 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -843.414364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.414364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.814364 (E_RNA) where: Base-Base interactions energy: -477.270 where: short stacking energy: -197.565 Base-Backbone interact. energy: 1.176 local terms energy: -210.720748 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -850.996062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.996062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.196062 (E_RNA) where: Base-Base interactions energy: -486.223 where: short stacking energy: -204.488 Base-Backbone interact. energy: -0.944 local terms energy: -209.028981 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1154.525448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.125448 (E_RNA) where: Base-Base interactions energy: -711.270 where: short stacking energy: -299.469 Base-Backbone interact. energy: -1.236 local terms energy: -301.619468 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -92.549 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1119.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.299149 (E_RNA) where: Base-Base interactions energy: -682.189 where: short stacking energy: -285.570 Base-Backbone interact. energy: -0.981 local terms energy: -299.128767 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -86.241 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1063.897428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.497428 (E_RNA) where: Base-Base interactions energy: -640.224 where: short stacking energy: -260.216 Base-Backbone interact. energy: -0.205 local terms energy: -265.067959 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1048.066130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.066130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.066130 (E_RNA) where: Base-Base interactions energy: -624.433 where: short stacking energy: -269.408 Base-Backbone interact. energy: -1.349 local terms energy: -269.283954 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1010.149206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.149206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.549206 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -246.480 Base-Backbone interact. energy: -0.506 local terms energy: -256.798407 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -963.195485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.195485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.595485 (E_RNA) where: Base-Base interactions energy: -550.703 where: short stacking energy: -219.244 Base-Backbone interact. energy: -0.887 local terms energy: -255.004718 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -55.767 Dist. restrs. and SS energy: -156.600 (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: 467 Temperature: 1.200000 Total energy: -909.615688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.615688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.015688 (E_RNA) where: Base-Base interactions energy: -519.508 where: short stacking energy: -211.118 Base-Backbone interact. energy: 1.776 local terms energy: -244.283654 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -884.670015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.670015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.270015 (E_RNA) where: Base-Base interactions energy: -509.398 where: short stacking energy: -208.334 Base-Backbone interact. energy: -0.698 local terms energy: -216.174246 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -158.400 (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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -863.717862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.717862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.117862 (E_RNA) where: Base-Base interactions energy: -496.258 where: short stacking energy: -202.719 Base-Backbone interact. energy: -0.868 local terms energy: -209.992316 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -828.598109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.598109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.598109 (E_RNA) where: Base-Base interactions energy: -493.694 where: short stacking energy: -190.743 Base-Backbone interact. energy: 2.046 local terms energy: -183.950667 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1144.274582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.274582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.074582 (E_RNA) where: Base-Base interactions energy: -713.999 where: short stacking energy: -301.938 Base-Backbone interact. energy: -0.340 local terms energy: -296.735285 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1139.946432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.946432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.946432 (E_RNA) where: Base-Base interactions energy: -699.623 where: short stacking energy: -284.896 Base-Backbone interact. energy: -0.664 local terms energy: -304.658892 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1068.318630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.918630 (E_RNA) where: Base-Base interactions energy: -627.786 where: short stacking energy: -254.506 Base-Backbone interact. energy: 0.044 local terms energy: -282.176274 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1074.661632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.661632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.861632 (E_RNA) where: Base-Base interactions energy: -633.147 where: short stacking energy: -276.183 Base-Backbone interact. energy: -0.205 local terms energy: -286.508964 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -960.204420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.204420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.804420 (E_RNA) where: Base-Base interactions energy: -560.176 where: short stacking energy: -232.575 Base-Backbone interact. energy: -0.360 local terms energy: -241.269219 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: -158.400 (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: -978.299409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.299409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.699409 (E_RNA) where: Base-Base interactions energy: -586.529 where: short stacking energy: -243.052 Base-Backbone interact. energy: -1.376 local terms energy: -233.793875 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -902.521252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.521252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.921252 (E_RNA) where: Base-Base interactions energy: -531.410 where: short stacking energy: -214.459 Base-Backbone interact. energy: -0.184 local terms energy: -214.327721 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -887.974071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.974071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.574071 (E_RNA) where: Base-Base interactions energy: -519.933 where: short stacking energy: -223.410 Base-Backbone interact. energy: -0.474 local terms energy: -218.166778 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -896.455407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.455407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.855407 (E_RNA) where: Base-Base interactions energy: -514.730 where: short stacking energy: -201.198 Base-Backbone interact. energy: -0.913 local terms energy: -224.211517 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -838.352027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.352027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.552027 (E_RNA) where: Base-Base interactions energy: -477.036 where: short stacking energy: -191.867 Base-Backbone interact. energy: 1.656 local terms energy: -208.171801 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: -154.800 (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: 469 Temperature: 0.900000 Total energy: -1137.201259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.201259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.401259 (E_RNA) where: Base-Base interactions energy: -697.410 where: short stacking energy: -296.847 Base-Backbone interact. energy: -0.654 local terms energy: -302.336858 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1137.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.130818 (E_RNA) where: Base-Base interactions energy: -707.175 where: short stacking energy: -294.141 Base-Backbone interact. energy: -1.365 local terms energy: -288.591483 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1068.470206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.470206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.070206 (E_RNA) where: Base-Base interactions energy: -626.394 where: short stacking energy: -254.849 Base-Backbone interact. energy: 0.129 local terms energy: -283.805905 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1055.335918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.335918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.535918 (E_RNA) where: Base-Base interactions energy: -634.143 where: short stacking energy: -276.444 Base-Backbone interact. energy: 0.386 local terms energy: -266.778932 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -982.152856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.152856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.552856 (E_RNA) where: Base-Base interactions energy: -574.682 where: short stacking energy: -240.966 Base-Backbone interact. energy: -0.704 local terms energy: -250.167518 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -982.248131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.248131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.848131 (E_RNA) where: Base-Base interactions energy: -575.747 where: short stacking energy: -239.733 Base-Backbone interact. energy: -0.304 local terms energy: -247.797032 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -60.518 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -901.873266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.873266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.473266 (E_RNA) where: Base-Base interactions energy: -519.653 where: short stacking energy: -208.741 Base-Backbone interact. energy: -0.153 local terms energy: -223.666663 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -879.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.384873 (E_RNA) where: Base-Base interactions energy: -508.060 where: short stacking energy: -197.866 Base-Backbone interact. energy: -0.050 local terms energy: -218.275078 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -859.592291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.592291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.192291 (E_RNA) where: Base-Base interactions energy: -496.990 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.101 local terms energy: -213.101398 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: -149.400 (S_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: 469 Temperature: 1.350000 Total energy: -840.797284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.797284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.397284 (E_RNA) where: Base-Base interactions energy: -477.791 where: short stacking energy: -185.961 Base-Backbone interact. energy: 1.108 local terms energy: -214.714436 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1149.535019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.535019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.735019 (E_RNA) where: Base-Base interactions energy: -699.942 where: short stacking energy: -317.772 Base-Backbone interact. energy: -0.147 local terms energy: -312.646095 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -90.125 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1116.755995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.755995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.955995 (E_RNA) where: Base-Base interactions energy: -689.145 where: short stacking energy: -284.110 Base-Backbone interact. energy: -0.473 local terms energy: -290.338150 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -84.732 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1082.559702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.559702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.159702 (E_RNA) where: Base-Base interactions energy: -641.727 where: short stacking energy: -271.490 Base-Backbone interact. energy: -1.192 local terms energy: -281.240590 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1046.634540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.634540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.234540 (E_RNA) where: Base-Base interactions energy: -618.259 where: short stacking energy: -256.595 Base-Backbone interact. energy: -2.495 local terms energy: -267.481191 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: -158.400 (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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1024.072749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.072749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.672749 (E_RNA) where: Base-Base interactions energy: -582.600 where: short stacking energy: -230.859 Base-Backbone interact. energy: -0.717 local terms energy: -282.355531 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -61.056 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: -158.400 (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: 470 Temperature: 1.150000 Total energy: -986.848501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.848501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.848501 (E_RNA) where: Base-Base interactions energy: -589.113 where: short stacking energy: -251.487 Base-Backbone interact. energy: -1.485 local terms energy: -243.249981 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -905.054218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.054218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.254218 (E_RNA) where: Base-Base interactions energy: -524.815 where: short stacking energy: -215.510 Base-Backbone interact. energy: 2.728 local terms energy: -228.166901 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -866.738667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.738667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.938667 (E_RNA) where: Base-Base interactions energy: -501.767 where: short stacking energy: -189.983 Base-Backbone interact. energy: -1.096 local terms energy: -209.075518 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -873.649059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.649059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.849059 (E_RNA) where: Base-Base interactions energy: -511.117 where: short stacking energy: -210.231 Base-Backbone interact. energy: -0.532 local terms energy: -207.199834 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -869.709256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.709256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.909256 (E_RNA) where: Base-Base interactions energy: -511.069 where: short stacking energy: -204.953 Base-Backbone interact. energy: -0.629 local terms energy: -203.211504 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1139.621945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.621945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.021945 (E_RNA) where: Base-Base interactions energy: -685.686 where: short stacking energy: -280.990 Base-Backbone interact. energy: 0.279 local terms energy: -315.614913 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -63.785 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1091.417042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.417042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.617042 (E_RNA) where: Base-Base interactions energy: -669.826 where: short stacking energy: -279.980 Base-Backbone interact. energy: -1.632 local terms energy: -283.158399 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1077.240230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.240230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.640230 (E_RNA) where: Base-Base interactions energy: -653.606 where: short stacking energy: -255.412 Base-Backbone interact. energy: -1.038 local terms energy: -265.995930 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1026.338632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.338632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.538632 (E_RNA) where: Base-Base interactions energy: -607.381 where: short stacking energy: -260.666 Base-Backbone interact. energy: -0.265 local terms energy: -263.892995 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -990.189757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.189757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.589757 (E_RNA) where: Base-Base interactions energy: -595.031 where: short stacking energy: -255.247 Base-Backbone interact. energy: -0.945 local terms energy: -237.614395 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -978.191668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.191668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.791668 (E_RNA) where: Base-Base interactions energy: -567.909 where: short stacking energy: -218.219 Base-Backbone interact. energy: -1.879 local terms energy: -250.003983 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -907.271176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.271176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.871176 (E_RNA) where: Base-Base interactions energy: -521.377 where: short stacking energy: -210.939 Base-Backbone interact. energy: -0.793 local terms energy: -235.701316 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: -149.400 (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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -856.685425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.685425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.085425 (E_RNA) where: Base-Base interactions energy: -469.529 where: short stacking energy: -187.305 Base-Backbone interact. energy: -1.478 local terms energy: -229.078974 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -840.257664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.257664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.257664 (E_RNA) where: Base-Base interactions energy: -477.010 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.406 local terms energy: -209.841275 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -843.694522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.694522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.494522 (E_RNA) where: Base-Base interactions energy: -477.956 where: short stacking energy: -188.864 Base-Backbone interact. energy: -1.724 local terms energy: -212.815024 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1151.496952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.496952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.296952 (E_RNA) where: Base-Base interactions energy: -702.685 where: short stacking energy: -300.208 Base-Backbone interact. energy: -0.747 local terms energy: -305.865514 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1108.889409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.889409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.089409 (E_RNA) where: Base-Base interactions energy: -662.575 where: short stacking energy: -285.725 Base-Backbone interact. energy: 1.115 local terms energy: -310.628805 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -89.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1087.416187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.416187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.816187 (E_RNA) where: Base-Base interactions energy: -652.486 where: short stacking energy: -274.482 Base-Backbone interact. energy: -2.319 local terms energy: -276.010608 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -60.733 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1008.398130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.998130 (E_RNA) where: Base-Base interactions energy: -582.822 where: short stacking energy: -246.305 Base-Backbone interact. energy: -1.050 local terms energy: -266.126244 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: -158.400 (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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1039.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.760145 (E_RNA) where: Base-Base interactions energy: -612.536 where: short stacking energy: -274.480 Base-Backbone interact. energy: -0.749 local terms energy: -267.475263 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: -158.400 (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: 472 Temperature: 1.150000 Total energy: -980.330584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.330584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.930584 (E_RNA) where: Base-Base interactions energy: -572.524 where: short stacking energy: -226.327 Base-Backbone interact. energy: 1.783 local terms energy: -251.189105 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -908.745236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.745236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.545236 (E_RNA) where: Base-Base interactions energy: -520.654 where: short stacking energy: -214.368 Base-Backbone interact. energy: 0.344 local terms energy: -237.234948 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -864.412650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.812650 (E_RNA) where: Base-Base interactions energy: -480.136 where: short stacking energy: -194.114 Base-Backbone interact. energy: -0.934 local terms energy: -226.742891 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -156.600 (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: 472 Temperature: 1.300000 Total energy: -842.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.698876 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -196.501 Base-Backbone interact. energy: -1.852 local terms energy: -198.350982 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -821.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.255213 (E_RNA) where: Base-Base interactions energy: -462.190 where: short stacking energy: -181.802 Base-Backbone interact. energy: -1.415 local terms energy: -201.649981 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1152.302381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.302381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.902381 (E_RNA) where: Base-Base interactions energy: -695.190 where: short stacking energy: -280.951 Base-Backbone interact. energy: -0.570 local terms energy: -316.142083 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -88.629 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1112.756756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.756756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.556756 (E_RNA) where: Base-Base interactions energy: -687.201 where: short stacking energy: -283.017 Base-Backbone interact. energy: -0.758 local terms energy: -291.598322 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -84.013 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1074.841950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.841950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.441950 (E_RNA) where: Base-Base interactions energy: -629.788 where: short stacking energy: -254.562 Base-Backbone interact. energy: -1.530 local terms energy: -285.123185 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1045.520399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.520399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.920399 (E_RNA) where: Base-Base interactions energy: -615.912 where: short stacking energy: -248.467 Base-Backbone interact. energy: -0.133 local terms energy: -272.875961 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -983.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.100070 (E_RNA) where: Base-Base interactions energy: -571.675 where: short stacking energy: -232.208 Base-Backbone interact. energy: -0.371 local terms energy: -258.053589 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -969.485460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.485460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.885460 (E_RNA) where: Base-Base interactions energy: -577.484 where: short stacking energy: -239.186 Base-Backbone interact. energy: -0.471 local terms energy: -234.930367 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -960.179204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.179204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.379204 (E_RNA) where: Base-Base interactions energy: -562.898 where: short stacking energy: -244.671 Base-Backbone interact. energy: 2.504 local terms energy: -244.985339 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -879.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.447146 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -183.142 Base-Backbone interact. energy: 1.690 local terms energy: -251.455616 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -830.859539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.859539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.859539 (E_RNA) where: Base-Base interactions energy: -450.169 where: short stacking energy: -181.899 Base-Backbone interact. energy: -0.710 local terms energy: -226.981050 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -826.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.335262 (E_RNA) where: Base-Base interactions energy: -471.025 where: short stacking energy: -190.456 Base-Backbone interact. energy: -0.508 local terms energy: -199.802832 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: -154.800 (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: 474 Temperature: 0.900000 Total energy: -1127.229774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.229774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.429774 (E_RNA) where: Base-Base interactions energy: -692.194 where: short stacking energy: -303.673 Base-Backbone interact. energy: -1.221 local terms energy: -297.014492 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -85.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1125.918316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.918316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.518316 (E_RNA) where: Base-Base interactions energy: -677.323 where: short stacking energy: -294.290 Base-Backbone interact. energy: -0.760 local terms energy: -307.436253 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -86.652 Dist. restrs. and SS energy: -140.400 (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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1088.231284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.231284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.631284 (E_RNA) where: Base-Base interactions energy: -655.157 where: short stacking energy: -270.306 Base-Backbone interact. energy: -0.096 local terms energy: -276.378880 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1034.592357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.592357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.192357 (E_RNA) where: Base-Base interactions energy: -605.602 where: short stacking energy: -249.715 Base-Backbone interact. energy: -0.283 local terms energy: -270.307195 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -971.360382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.560382 (E_RNA) where: Base-Base interactions energy: -583.725 where: short stacking energy: -245.219 Base-Backbone interact. energy: -0.167 local terms energy: -232.667988 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: -154.800 (S_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: 474 Temperature: 1.150000 Total energy: -960.696181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.696181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.496181 (E_RNA) where: Base-Base interactions energy: -571.553 where: short stacking energy: -232.744 Base-Backbone interact. energy: -1.015 local terms energy: -236.928629 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -942.273975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.273975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.473975 (E_RNA) where: Base-Base interactions energy: -541.677 where: short stacking energy: -209.605 Base-Backbone interact. energy: -1.547 local terms energy: -244.249664 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -887.579980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.579980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.579980 (E_RNA) where: Base-Base interactions energy: -521.982 where: short stacking energy: -211.733 Base-Backbone interact. energy: 5.248 local terms energy: -217.845755 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -895.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.587435 (E_RNA) where: Base-Base interactions energy: -515.503 where: short stacking energy: -218.701 Base-Backbone interact. energy: -0.306 local terms energy: -222.778171 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -835.847554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.847554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.247554 (E_RNA) where: Base-Base interactions energy: -472.907 where: short stacking energy: -176.346 Base-Backbone interact. energy: -1.463 local terms energy: -204.877686 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1151.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.196127 (E_RNA) where: Base-Base interactions energy: -704.067 where: short stacking energy: -294.311 Base-Backbone interact. energy: -1.063 local terms energy: -310.066264 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1098.068042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.068042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.668042 (E_RNA) where: Base-Base interactions energy: -644.321 where: short stacking energy: -265.086 Base-Backbone interact. energy: -0.584 local terms energy: -294.763174 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1111.405069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.405069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.805069 (E_RNA) where: Base-Base interactions energy: -677.884 where: short stacking energy: -294.708 Base-Backbone interact. energy: -0.667 local terms energy: -294.253231 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1016.268526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.268526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.668526 (E_RNA) where: Base-Base interactions energy: -594.754 where: short stacking energy: -254.546 Base-Backbone interact. energy: -0.702 local terms energy: -264.212656 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: -156.600 (S_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: 475 Temperature: 1.100000 Total energy: -1001.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.262880 (E_RNA) where: Base-Base interactions energy: -578.658 where: short stacking energy: -246.011 Base-Backbone interact. energy: -1.564 local terms energy: -266.040638 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: -154.800 (S_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: 475 Temperature: 1.150000 Total energy: -922.614977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.614977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.214977 (E_RNA) where: Base-Base interactions energy: -526.562 where: short stacking energy: -225.522 Base-Backbone interact. energy: -0.795 local terms energy: -245.858046 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -907.961084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.961084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.961084 (E_RNA) where: Base-Base interactions energy: -525.895 where: short stacking energy: -216.431 Base-Backbone interact. energy: -0.704 local terms energy: -228.362781 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -896.028041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.028041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.428041 (E_RNA) where: Base-Base interactions energy: -533.431 where: short stacking energy: -199.264 Base-Backbone interact. energy: -2.782 local terms energy: -203.214785 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -156.600 (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: 475 Temperature: 1.300000 Total energy: -873.886280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.886280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.886280 (E_RNA) where: Base-Base interactions energy: -513.188 where: short stacking energy: -206.890 Base-Backbone interact. energy: 0.103 local terms energy: -207.801108 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -814.576260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.576260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.976260 (E_RNA) where: Base-Base interactions energy: -453.724 where: short stacking energy: -184.177 Base-Backbone interact. energy: -0.568 local terms energy: -203.683820 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1154.933987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.933987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.133987 (E_RNA) where: Base-Base interactions energy: -716.644 where: short stacking energy: -302.637 Base-Backbone interact. energy: -0.480 local terms energy: -301.010605 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -90.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1101.676875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.676875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.276875 (E_RNA) where: Base-Base interactions energy: -654.309 where: short stacking energy: -267.667 Base-Backbone interact. energy: -1.252 local terms energy: -287.716846 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: -158.400 (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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1103.610769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.610769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.210769 (E_RNA) where: Base-Base interactions energy: -652.833 where: short stacking energy: -279.890 Base-Backbone interact. energy: -0.771 local terms energy: -309.606944 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1044.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.854755 (E_RNA) where: Base-Base interactions energy: -619.603 where: short stacking energy: -261.350 Base-Backbone interact. energy: -0.265 local terms energy: -271.987452 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -79.907 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -986.294830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.294830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.494830 (E_RNA) where: Base-Base interactions energy: -587.978 where: short stacking energy: -224.648 Base-Backbone interact. energy: -2.901 local terms energy: -240.615706 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: -154.800 (S_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: 476 Temperature: 1.150000 Total energy: -899.268038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.268038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.468038 (E_RNA) where: Base-Base interactions energy: -525.512 where: short stacking energy: -224.957 Base-Backbone interact. energy: -0.868 local terms energy: -218.088770 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -888.667964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.667964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.667964 (E_RNA) where: Base-Base interactions energy: -508.261 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.417 local terms energy: -226.990482 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -877.704191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.704191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.904191 (E_RNA) where: Base-Base interactions energy: -498.874 where: short stacking energy: -196.360 Base-Backbone interact. energy: -0.370 local terms energy: -223.660815 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -883.099878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.099878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.099878 (E_RNA) where: Base-Base interactions energy: -523.486 where: short stacking energy: -203.269 Base-Backbone interact. energy: -0.141 local terms energy: -206.472380 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -847.594555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.594555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.394555 (E_RNA) where: Base-Base interactions energy: -495.881 where: short stacking energy: -185.085 Base-Backbone interact. energy: -1.289 local terms energy: -199.224140 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1153.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.084906 (E_RNA) where: Base-Base interactions energy: -705.520 where: short stacking energy: -302.480 Base-Backbone interact. energy: -0.414 local terms energy: -312.150175 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1085.192189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.192189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.992189 (E_RNA) where: Base-Base interactions energy: -654.670 where: short stacking energy: -279.258 Base-Backbone interact. energy: 1.004 local terms energy: -289.326251 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1080.133576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.133576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.533576 (E_RNA) where: Base-Base interactions energy: -643.689 where: short stacking energy: -275.968 Base-Backbone interact. energy: -1.068 local terms energy: -278.776645 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -79.348 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1056.798966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.798966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.398966 (E_RNA) where: Base-Base interactions energy: -625.467 where: short stacking energy: -263.673 Base-Backbone interact. energy: -0.754 local terms energy: -272.177664 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -79.954 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -999.414454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.414454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.614454 (E_RNA) where: Base-Base interactions energy: -594.317 where: short stacking energy: -255.618 Base-Backbone interact. energy: -1.091 local terms energy: -249.207202 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: -154.800 (S_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: 477 Temperature: 1.150000 Total energy: -962.361894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.361894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.361894 (E_RNA) where: Base-Base interactions energy: -554.901 where: short stacking energy: -242.940 Base-Backbone interact. energy: -1.332 local terms energy: -253.129372 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -891.194195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.194195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.394195 (E_RNA) where: Base-Base interactions energy: -502.544 where: short stacking energy: -209.448 Base-Backbone interact. energy: -2.133 local terms energy: -231.717479 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -902.581947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.581947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.181947 (E_RNA) where: Base-Base interactions energy: -532.569 where: short stacking energy: -202.696 Base-Backbone interact. energy: -0.977 local terms energy: -219.635810 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: -149.400 (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: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -853.427156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.427156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.827156 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -197.991 Base-Backbone interact. energy: -0.118 local terms energy: -198.457616 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: -156.600 (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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -848.029836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.029836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.029836 (E_RNA) where: Base-Base interactions energy: -484.454 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.695 local terms energy: -209.881091 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1159.433026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.433026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.233026 (E_RNA) where: Base-Base interactions energy: -717.258 where: short stacking energy: -296.330 Base-Backbone interact. energy: -0.047 local terms energy: -308.928135 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -87.255 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1127.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.371820 (E_RNA) where: Base-Base interactions energy: -690.050 where: short stacking energy: -295.458 Base-Backbone interact. energy: -1.893 local terms energy: -293.428389 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1082.330656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.330656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.530656 (E_RNA) where: Base-Base interactions energy: -642.660 where: short stacking energy: -272.571 Base-Backbone interact. energy: -0.310 local terms energy: -284.561129 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: -154.800 (S_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: 478 Temperature: 1.050000 Total energy: -1047.059473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.059473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.259473 (E_RNA) where: Base-Base interactions energy: -616.933 where: short stacking energy: -247.650 Base-Backbone interact. energy: 1.628 local terms energy: -276.955184 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -992.147341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.147341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.347341 (E_RNA) where: Base-Base interactions energy: -574.284 where: short stacking energy: -240.101 Base-Backbone interact. energy: -1.298 local terms energy: -261.764918 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: -154.800 (S_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: 478 Temperature: 1.150000 Total energy: -1000.383358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.383358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.783358 (E_RNA) where: Base-Base interactions energy: -594.209 where: short stacking energy: -245.580 Base-Backbone interact. energy: 0.272 local terms energy: -249.846200 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -902.251752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.251752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.451752 (E_RNA) where: Base-Base interactions energy: -518.074 where: short stacking energy: -215.336 Base-Backbone interact. energy: -1.686 local terms energy: -227.691251 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -861.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.525650 (E_RNA) where: Base-Base interactions energy: -492.327 where: short stacking energy: -191.188 Base-Backbone interact. energy: -0.581 local terms energy: -222.617995 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -845.776309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.776309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.376309 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -201.183 Base-Backbone interact. energy: -0.981 local terms energy: -196.301798 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: -158.400 (S_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: 478 Temperature: 1.350000 Total energy: -814.873848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.873848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.073848 (E_RNA) where: Base-Base interactions energy: -473.761 where: short stacking energy: -187.243 Base-Backbone interact. energy: -2.514 local terms energy: -183.798210 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: -154.800 (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: 479 Temperature: 0.900000 Total energy: -1155.216732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.216732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.416732 (E_RNA) where: Base-Base interactions energy: -707.363 where: short stacking energy: -301.780 Base-Backbone interact. energy: -1.457 local terms energy: -309.596140 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -88.525 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1114.654119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.054119 (E_RNA) where: Base-Base interactions energy: -681.794 where: short stacking energy: -285.838 Base-Backbone interact. energy: -2.790 local terms energy: -291.469993 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -85.945 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1096.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.381302 (E_RNA) where: Base-Base interactions energy: -638.694 where: short stacking energy: -266.196 Base-Backbone interact. energy: -1.205 local terms energy: -298.482838 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1040.602597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.602597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.202597 (E_RNA) where: Base-Base interactions energy: -604.043 where: short stacking energy: -257.829 Base-Backbone interact. energy: -1.968 local terms energy: -276.192438 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1001.836827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.836827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.036827 (E_RNA) where: Base-Base interactions energy: -583.216 where: short stacking energy: -243.435 Base-Backbone interact. energy: -0.829 local terms energy: -262.991102 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: -154.800 (S_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: 479 Temperature: 1.150000 Total energy: -1002.660736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.660736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.060736 (E_RNA) where: Base-Base interactions energy: -581.557 where: short stacking energy: -230.561 Base-Backbone interact. energy: 0.035 local terms energy: -264.538626 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -909.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.672607 (E_RNA) where: Base-Base interactions energy: -527.332 where: short stacking energy: -213.113 Base-Backbone interact. energy: -0.888 local terms energy: -228.453518 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -883.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.573120 (E_RNA) where: Base-Base interactions energy: -508.754 where: short stacking energy: -218.068 Base-Backbone interact. energy: -1.038 local terms energy: -220.780933 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -853.702662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.702662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.502662 (E_RNA) where: Base-Base interactions energy: -477.600 where: short stacking energy: -181.682 Base-Backbone interact. energy: 1.215 local terms energy: -226.117192 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -833.374012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.374012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.774012 (E_RNA) where: Base-Base interactions energy: -464.034 where: short stacking energy: -190.526 Base-Backbone interact. energy: 1.195 local terms energy: -213.935211 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1146.416791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.416791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.616791 (E_RNA) where: Base-Base interactions energy: -703.780 where: short stacking energy: -303.660 Base-Backbone interact. energy: -1.015 local terms energy: -304.821998 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -89.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1124.938369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.938369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.738369 (E_RNA) where: Base-Base interactions energy: -685.608 where: short stacking energy: -301.791 Base-Backbone interact. energy: -0.935 local terms energy: -305.195717 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -92.313 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1092.536398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.536398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.136398 (E_RNA) where: Base-Base interactions energy: -648.576 where: short stacking energy: -269.207 Base-Backbone interact. energy: -1.024 local terms energy: -284.536612 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1058.852093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.852093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.452093 (E_RNA) where: Base-Base interactions energy: -616.055 where: short stacking energy: -261.013 Base-Backbone interact. energy: -1.918 local terms energy: -282.478712 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -996.664409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.664409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.664409 (E_RNA) where: Base-Base interactions energy: -580.554 where: short stacking energy: -257.937 Base-Backbone interact. energy: -1.028 local terms energy: -262.082011 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1002.825712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.825712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.025712 (E_RNA) where: Base-Base interactions energy: -605.373 where: short stacking energy: -249.478 Base-Backbone interact. energy: 3.524 local terms energy: -246.176646 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -921.984872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.984872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.184872 (E_RNA) where: Base-Base interactions energy: -526.725 where: short stacking energy: -216.147 Base-Backbone interact. energy: 3.797 local terms energy: -244.257505 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -869.469773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.469773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.469773 (E_RNA) where: Base-Base interactions energy: -484.054 where: short stacking energy: -193.631 Base-Backbone interact. energy: 0.296 local terms energy: -232.711841 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -865.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.756401 (E_RNA) where: Base-Base interactions energy: -478.352 where: short stacking energy: -205.524 Base-Backbone interact. energy: -1.179 local terms energy: -231.225151 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -840.913304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.913304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.113304 (E_RNA) where: Base-Base interactions energy: -473.926 where: short stacking energy: -181.950 Base-Backbone interact. energy: 0.914 local terms energy: -213.100706 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1155.648976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.648976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.248976 (E_RNA) where: Base-Base interactions energy: -709.285 where: short stacking energy: -305.566 Base-Backbone interact. energy: -0.932 local terms energy: -305.032701 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -90.335 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1111.546902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.546902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.746902 (E_RNA) where: Base-Base interactions energy: -685.535 where: short stacking energy: -292.318 Base-Backbone interact. energy: -0.103 local terms energy: -289.108955 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -86.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1078.542266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.542266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.942266 (E_RNA) where: Base-Base interactions energy: -634.813 where: short stacking energy: -262.804 Base-Backbone interact. energy: -0.451 local terms energy: -286.678125 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -72.060 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1080.127403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.127403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.327403 (E_RNA) where: Base-Base interactions energy: -661.212 where: short stacking energy: -275.258 Base-Backbone interact. energy: 0.717 local terms energy: -264.832692 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -86.063 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -997.644059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.644059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.844059 (E_RNA) where: Base-Base interactions energy: -587.367 where: short stacking energy: -263.601 Base-Backbone interact. energy: 0.946 local terms energy: -256.422858 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: -154.800 (S_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: 481 Temperature: 1.150000 Total energy: -990.740622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.740622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.940622 (E_RNA) where: Base-Base interactions energy: -577.882 where: short stacking energy: -236.652 Base-Backbone interact. energy: -1.258 local terms energy: -256.800179 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -919.204590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.204590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.604590 (E_RNA) where: Base-Base interactions energy: -535.139 where: short stacking energy: -213.618 Base-Backbone interact. energy: 0.733 local terms energy: -228.199473 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -877.549531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.549531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.549531 (E_RNA) where: Base-Base interactions energy: -497.858 where: short stacking energy: -195.187 Base-Backbone interact. energy: 1.596 local terms energy: -228.287494 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -840.940318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.940318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.140318 (E_RNA) where: Base-Base interactions energy: -487.481 where: short stacking energy: -193.938 Base-Backbone interact. energy: -0.459 local terms energy: -198.200187 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -843.547179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.547179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.147179 (E_RNA) where: Base-Base interactions energy: -500.031 where: short stacking energy: -197.091 Base-Backbone interact. energy: 0.458 local terms energy: -194.574108 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1166.211391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.211391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.811391 (E_RNA) where: Base-Base interactions energy: -721.396 where: short stacking energy: -306.075 Base-Backbone interact. energy: 0.114 local terms energy: -304.529271 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -88.312 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1103.519991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.519991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.719991 (E_RNA) where: Base-Base interactions energy: -678.937 where: short stacking energy: -287.214 Base-Backbone interact. energy: 0.066 local terms energy: -287.848726 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -85.765 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1091.630046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.630046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.230046 (E_RNA) where: Base-Base interactions energy: -652.694 where: short stacking energy: -272.761 Base-Backbone interact. energy: -0.830 local terms energy: -279.706708 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1062.859632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.859632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.459632 (E_RNA) where: Base-Base interactions energy: -636.407 where: short stacking energy: -260.372 Base-Backbone interact. energy: -1.279 local terms energy: -266.773809 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1027.353832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.353832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.153832 (E_RNA) where: Base-Base interactions energy: -614.644 where: short stacking energy: -246.201 Base-Backbone interact. energy: -1.630 local terms energy: -259.880128 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: -151.200 (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: 482 Temperature: 1.150000 Total energy: -971.848776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.848776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.448776 (E_RNA) where: Base-Base interactions energy: -561.933 where: short stacking energy: -247.190 Base-Backbone interact. energy: -0.212 local terms energy: -251.303008 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -889.488319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.488319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.888319 (E_RNA) where: Base-Base interactions energy: -519.103 where: short stacking energy: -206.916 Base-Backbone interact. energy: -0.817 local terms energy: -212.969082 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -889.883229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.883229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.083229 (E_RNA) where: Base-Base interactions energy: -525.423 where: short stacking energy: -201.837 Base-Backbone interact. energy: -1.053 local terms energy: -208.607145 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -839.336015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.336015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.336015 (E_RNA) where: Base-Base interactions energy: -477.839 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.549 local terms energy: -207.948252 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -815.168768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.168768 (E_RNA) where: Base-Base interactions energy: -462.714 where: short stacking energy: -185.372 Base-Backbone interact. energy: 0.666 local terms energy: -200.120800 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1155.702696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.702696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.302696 (E_RNA) where: Base-Base interactions energy: -696.679 where: short stacking energy: -303.529 Base-Backbone interact. energy: -0.539 local terms energy: -318.085104 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -67.328 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1088.665848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.865848 (E_RNA) where: Base-Base interactions energy: -678.617 where: short stacking energy: -281.878 Base-Backbone interact. energy: -0.366 local terms energy: -272.882654 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1091.272878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.872878 (E_RNA) where: Base-Base interactions energy: -658.130 where: short stacking energy: -264.403 Base-Backbone interact. energy: -0.871 local terms energy: -273.872481 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1063.949403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.349403 (E_RNA) where: Base-Base interactions energy: -626.724 where: short stacking energy: -257.155 Base-Backbone interact. energy: -1.130 local terms energy: -279.494996 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: -156.600 (S_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: 483 Temperature: 1.100000 Total energy: -984.550542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.550542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.750542 (E_RNA) where: Base-Base interactions energy: -587.328 where: short stacking energy: -234.568 Base-Backbone interact. energy: 1.507 local terms energy: -243.929325 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: -154.800 (S_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: -970.548373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.548373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.948373 (E_RNA) where: Base-Base interactions energy: -574.005 where: short stacking energy: -224.840 Base-Backbone interact. energy: -1.309 local terms energy: -238.634717 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -898.638721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.638721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.838721 (E_RNA) where: Base-Base interactions energy: -503.989 where: short stacking energy: -195.098 Base-Backbone interact. energy: 0.041 local terms energy: -239.890888 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -898.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.744562 (E_RNA) where: Base-Base interactions energy: -525.878 where: short stacking energy: -196.168 Base-Backbone interact. energy: -0.846 local terms energy: -219.019949 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -866.902327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.902327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.302327 (E_RNA) where: Base-Base interactions energy: -495.015 where: short stacking energy: -193.355 Base-Backbone interact. energy: -1.092 local terms energy: -214.195736 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -818.688551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.688551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.888551 (E_RNA) where: Base-Base interactions energy: -468.449 where: short stacking energy: -194.552 Base-Backbone interact. energy: 5.820 local terms energy: -201.260090 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1146.884083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.884083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.484083 (E_RNA) where: Base-Base interactions energy: -709.110 where: short stacking energy: -308.630 Base-Backbone interact. energy: -0.272 local terms energy: -297.102664 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -87.460 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1085.628955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.628955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.828955 (E_RNA) where: Base-Base interactions energy: -671.899 where: short stacking energy: -288.442 Base-Backbone interact. energy: -1.398 local terms energy: -275.532251 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -83.439 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1065.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.300550 (E_RNA) where: Base-Base interactions energy: -639.696 where: short stacking energy: -257.593 Base-Backbone interact. energy: -1.910 local terms energy: -268.694440 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: -154.800 (S_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: 484 Temperature: 1.050000 Total energy: -1024.741677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.741677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.341677 (E_RNA) where: Base-Base interactions energy: -615.366 where: short stacking energy: -244.783 Base-Backbone interact. energy: -1.398 local terms energy: -249.577844 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -999.979310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.979310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.979310 (E_RNA) where: Base-Base interactions energy: -602.901 where: short stacking energy: -246.974 Base-Backbone interact. energy: -1.104 local terms energy: -242.973667 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -942.380317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.380317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.580317 (E_RNA) where: Base-Base interactions energy: -549.114 where: short stacking energy: -212.563 Base-Backbone interact. energy: -0.262 local terms energy: -238.204370 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -889.732365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.732365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.932365 (E_RNA) where: Base-Base interactions energy: -520.750 where: short stacking energy: -213.630 Base-Backbone interact. energy: -2.601 local terms energy: -211.580661 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -860.738358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.738358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.338358 (E_RNA) where: Base-Base interactions energy: -483.444 where: short stacking energy: -187.542 Base-Backbone interact. energy: -0.040 local terms energy: -218.855145 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -843.076769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.076769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.676769 (E_RNA) where: Base-Base interactions energy: -473.308 where: short stacking energy: -189.400 Base-Backbone interact. energy: 0.065 local terms energy: -211.434001 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: -158.400 (S_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: 484 Temperature: 1.350000 Total energy: -819.727420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.727420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.127420 (E_RNA) where: Base-Base interactions energy: -459.935 where: short stacking energy: -183.465 Base-Backbone interact. energy: 0.970 local terms energy: -204.162398 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1150.293164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.293164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.893164 (E_RNA) where: Base-Base interactions energy: -694.235 where: short stacking energy: -300.512 Base-Backbone interact. energy: -0.610 local terms energy: -315.048613 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -87.691 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1107.578049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.578049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.578049 (E_RNA) where: Base-Base interactions energy: -668.501 where: short stacking energy: -286.731 Base-Backbone interact. energy: -1.320 local terms energy: -302.756920 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1093.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.393861 (E_RNA) where: Base-Base interactions energy: -660.159 where: short stacking energy: -258.165 Base-Backbone interact. energy: -0.846 local terms energy: -274.388761 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1029.045788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.045788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.645788 (E_RNA) where: Base-Base interactions energy: -624.436 where: short stacking energy: -253.678 Base-Backbone interact. energy: 1.185 local terms energy: -247.394402 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -982.355269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.355269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.755269 (E_RNA) where: Base-Base interactions energy: -580.616 where: short stacking energy: -237.169 Base-Backbone interact. energy: 4.553 local terms energy: -249.692463 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -946.182744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.182744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.582744 (E_RNA) where: Base-Base interactions energy: -555.459 where: short stacking energy: -234.820 Base-Backbone interact. energy: -0.768 local terms energy: -233.355838 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -919.505526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.505526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.105526 (E_RNA) where: Base-Base interactions energy: -539.503 where: short stacking energy: -228.982 Base-Backbone interact. energy: 0.618 local terms energy: -222.221274 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -844.082268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.082268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.082268 (E_RNA) where: Base-Base interactions energy: -499.013 where: short stacking energy: -200.612 Base-Backbone interact. energy: 1.078 local terms energy: -193.147900 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -846.298915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.298915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.498915 (E_RNA) where: Base-Base interactions energy: -482.765 where: short stacking energy: -192.234 Base-Backbone interact. energy: 1.732 local terms energy: -210.465818 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -818.712916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.712916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.512916 (E_RNA) where: Base-Base interactions energy: -457.727 where: short stacking energy: -172.531 Base-Backbone interact. energy: -1.312 local terms energy: -208.473839 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1142.397436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.397436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.597436 (E_RNA) where: Base-Base interactions energy: -692.629 where: short stacking energy: -300.883 Base-Backbone interact. energy: -0.746 local terms energy: -312.222726 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1131.202023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.202023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.402023 (E_RNA) where: Base-Base interactions energy: -703.560 where: short stacking energy: -309.671 Base-Backbone interact. energy: -0.480 local terms energy: -290.361448 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -60.623 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1087.236509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.636509 (E_RNA) where: Base-Base interactions energy: -651.323 where: short stacking energy: -259.643 Base-Backbone interact. energy: -0.889 local terms energy: -278.425055 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -69.138 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1061.236954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.236954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.436954 (E_RNA) where: Base-Base interactions energy: -634.488 where: short stacking energy: -271.516 Base-Backbone interact. energy: -1.262 local terms energy: -270.686739 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -969.939582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.939582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.139582 (E_RNA) where: Base-Base interactions energy: -564.042 where: short stacking energy: -245.561 Base-Backbone interact. energy: -1.027 local terms energy: -250.070134 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: -154.800 (S_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: 486 Temperature: 1.150000 Total energy: -929.111636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.111636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.311636 (E_RNA) where: Base-Base interactions energy: -525.555 where: short stacking energy: -219.302 Base-Backbone interact. energy: -1.006 local terms energy: -247.751560 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -893.656368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.656368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.256368 (E_RNA) where: Base-Base interactions energy: -499.775 where: short stacking energy: -202.691 Base-Backbone interact. energy: -1.756 local terms energy: -233.725332 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -884.779700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.779700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.379700 (E_RNA) where: Base-Base interactions energy: -512.998 where: short stacking energy: -199.755 Base-Backbone interact. energy: -0.604 local terms energy: -221.777964 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -835.600055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.600055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.200055 (E_RNA) where: Base-Base interactions energy: -474.561 where: short stacking energy: -185.652 Base-Backbone interact. energy: 1.404 local terms energy: -204.043341 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: -158.400 (S_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: 486 Temperature: 1.350000 Total energy: -821.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.086258 (E_RNA) where: Base-Base interactions energy: -456.267 where: short stacking energy: -174.853 Base-Backbone interact. energy: 1.403 local terms energy: -208.222410 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1150.468347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.668347 (E_RNA) where: Base-Base interactions energy: -705.701 where: short stacking energy: -309.185 Base-Backbone interact. energy: -0.170 local terms energy: -307.797031 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1126.047271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.047271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.847271 (E_RNA) where: Base-Base interactions energy: -678.342 where: short stacking energy: -299.290 Base-Backbone interact. energy: 0.429 local terms energy: -305.933514 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -87.467 Dist. restrs. and SS energy: -142.200 (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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1095.027049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.027049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.627049 (E_RNA) where: Base-Base interactions energy: -673.776 where: short stacking energy: -271.344 Base-Backbone interact. energy: -2.243 local terms energy: -260.607493 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1046.430474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.430474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.630474 (E_RNA) where: Base-Base interactions energy: -638.509 where: short stacking energy: -260.984 Base-Backbone interact. energy: -0.376 local terms energy: -252.745204 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -984.455824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.455824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.455824 (E_RNA) where: Base-Base interactions energy: -571.051 where: short stacking energy: -242.861 Base-Backbone interact. energy: -0.314 local terms energy: -260.090731 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -977.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.599329 (E_RNA) where: Base-Base interactions energy: -561.960 where: short stacking energy: -249.923 Base-Backbone interact. energy: -1.216 local terms energy: -259.422913 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: -154.800 (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: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -929.091746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.091746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.891746 (E_RNA) where: Base-Base interactions energy: -528.548 where: short stacking energy: -215.725 Base-Backbone interact. energy: -1.773 local terms energy: -247.570878 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: -151.200 (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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -882.141977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.141977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.541977 (E_RNA) where: Base-Base interactions energy: -501.402 where: short stacking energy: -215.725 Base-Backbone interact. energy: 3.894 local terms energy: -228.033755 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: -156.600 (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: 487 Temperature: 1.300000 Total energy: -895.323477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.323477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.323477 (E_RNA) where: Base-Base interactions energy: -494.315 where: short stacking energy: -215.290 Base-Backbone interact. energy: -0.490 local terms energy: -247.518275 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -818.460241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.460241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.060241 (E_RNA) where: Base-Base interactions energy: -473.460 where: short stacking energy: -190.295 Base-Backbone interact. energy: -0.172 local terms energy: -186.428361 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1153.242677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.242677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.642677 (E_RNA) where: Base-Base interactions energy: -713.131 where: short stacking energy: -299.566 Base-Backbone interact. energy: -0.983 local terms energy: -300.528654 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1110.742649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.742649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.942649 (E_RNA) where: Base-Base interactions energy: -673.372 where: short stacking energy: -272.211 Base-Backbone interact. energy: -1.263 local terms energy: -299.306876 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1084.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.484849 (E_RNA) where: Base-Base interactions energy: -649.417 where: short stacking energy: -281.254 Base-Backbone interact. energy: -0.354 local terms energy: -277.713485 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1059.910817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.910817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.310817 (E_RNA) where: Base-Base interactions energy: -619.254 where: short stacking energy: -241.970 Base-Backbone interact. energy: -0.318 local terms energy: -283.738714 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: -156.600 (S_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: 488 Temperature: 1.100000 Total energy: -978.548331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.548331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.148331 (E_RNA) where: Base-Base interactions energy: -559.345 where: short stacking energy: -246.506 Base-Backbone interact. energy: -0.003 local terms energy: -260.799923 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: -158.400 (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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -944.202146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.202146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.802146 (E_RNA) where: Base-Base interactions energy: -536.015 where: short stacking energy: -229.948 Base-Backbone interact. energy: -0.551 local terms energy: -249.235897 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -923.764897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.764897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.164897 (E_RNA) where: Base-Base interactions energy: -521.489 where: short stacking energy: -202.463 Base-Backbone interact. energy: 0.949 local terms energy: -246.625044 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -916.763370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.763370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.363370 (E_RNA) where: Base-Base interactions energy: -513.718 where: short stacking energy: -212.219 Base-Backbone interact. energy: -0.533 local terms energy: -244.112662 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -865.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.862842 (E_RNA) where: Base-Base interactions energy: -504.576 where: short stacking energy: -202.765 Base-Backbone interact. energy: -0.848 local terms energy: -208.438573 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -799.399223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.399223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.599223 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -181.720 Base-Backbone interact. energy: -0.751 local terms energy: -170.220841 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1138.691782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.691782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.091782 (E_RNA) where: Base-Base interactions energy: -699.113 where: short stacking energy: -293.822 Base-Backbone interact. energy: -0.582 local terms energy: -300.396614 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -88.203 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1083.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.096117 (E_RNA) where: Base-Base interactions energy: -671.204 where: short stacking energy: -275.787 Base-Backbone interact. energy: -0.470 local terms energy: -253.422724 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -65.543 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1092.552941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.552941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.552941 (E_RNA) where: Base-Base interactions energy: -667.886 where: short stacking energy: -288.292 Base-Backbone interact. energy: -0.169 local terms energy: -289.498066 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -82.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1060.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.164096 (E_RNA) where: Base-Base interactions energy: -637.693 where: short stacking energy: -245.453 Base-Backbone interact. energy: -0.580 local terms energy: -267.890933 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -989.915381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.915381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.715381 (E_RNA) where: Base-Base interactions energy: -572.202 where: short stacking energy: -245.272 Base-Backbone interact. energy: -0.765 local terms energy: -265.748071 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -950.243932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.243932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.243932 (E_RNA) where: Base-Base interactions energy: -554.945 where: short stacking energy: -220.458 Base-Backbone interact. energy: -0.891 local terms energy: -241.407349 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -910.828232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.828232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.628232 (E_RNA) where: Base-Base interactions energy: -535.905 where: short stacking energy: -213.922 Base-Backbone interact. energy: -0.187 local terms energy: -223.535841 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: -151.200 (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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -884.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.951157 (E_RNA) where: Base-Base interactions energy: -497.082 where: short stacking energy: -192.353 Base-Backbone interact. energy: -0.564 local terms energy: -234.305503 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -884.764727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.764727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.164727 (E_RNA) where: Base-Base interactions energy: -498.818 where: short stacking energy: -181.992 Base-Backbone interact. energy: -1.113 local terms energy: -228.234280 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -821.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.089622 (E_RNA) where: Base-Base interactions energy: -469.779 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.660 local terms energy: -193.651034 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1088.197475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.197475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.797475 (E_RNA) where: Base-Base interactions energy: -646.944 where: short stacking energy: -260.588 Base-Backbone interact. energy: -1.453 local terms energy: -281.400368 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1105.108978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.108978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.708978 (E_RNA) where: Base-Base interactions energy: -678.495 where: short stacking energy: -286.879 Base-Backbone interact. energy: -0.376 local terms energy: -285.838261 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -80.802 Dist. restrs. and SS energy: -140.400 (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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1082.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.764353 (E_RNA) where: Base-Base interactions energy: -658.710 where: short stacking energy: -282.461 Base-Backbone interact. energy: 1.051 local terms energy: -286.104876 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1057.121228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.121228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.721228 (E_RNA) where: Base-Base interactions energy: -629.119 where: short stacking energy: -267.351 Base-Backbone interact. energy: -2.245 local terms energy: -267.357480 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1008.295003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.295003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.095003 (E_RNA) where: Base-Base interactions energy: -592.330 where: short stacking energy: -247.444 Base-Backbone interact. energy: -1.289 local terms energy: -263.476322 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -944.301208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.301208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.301208 (E_RNA) where: Base-Base interactions energy: -548.575 where: short stacking energy: -245.646 Base-Backbone interact. energy: -1.308 local terms energy: -241.417533 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -944.804388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.804388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.204388 (E_RNA) where: Base-Base interactions energy: -548.864 where: short stacking energy: -220.291 Base-Backbone interact. energy: -0.812 local terms energy: -238.528736 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -905.179432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.179432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.779432 (E_RNA) where: Base-Base interactions energy: -502.978 where: short stacking energy: -202.724 Base-Backbone interact. energy: -0.741 local terms energy: -243.060185 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -904.998341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.398341 (E_RNA) where: Base-Base interactions energy: -518.507 where: short stacking energy: -213.208 Base-Backbone interact. energy: 0.209 local terms energy: -230.100356 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -795.384483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.384483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.184483 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.911 local terms energy: -202.236722 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: -151.200 (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: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1101.302391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.702391 (E_RNA) where: Base-Base interactions energy: -657.097 where: short stacking energy: -279.353 Base-Backbone interact. energy: -0.419 local terms energy: -287.186845 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1114.444289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.444289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.844289 (E_RNA) where: Base-Base interactions energy: -681.935 where: short stacking energy: -285.321 Base-Backbone interact. energy: -0.584 local terms energy: -293.325857 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -84.342 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1094.210123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.210123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.010123 (E_RNA) where: Base-Base interactions energy: -672.022 where: short stacking energy: -293.432 Base-Backbone interact. energy: -0.154 local terms energy: -288.834070 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: -133.200 (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: 491 Temperature: 1.050000 Total energy: -1075.761453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.761453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.961453 (E_RNA) where: Base-Base interactions energy: -644.479 where: short stacking energy: -294.642 Base-Backbone interact. energy: -1.613 local terms energy: -274.869461 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1018.105839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.105839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.705839 (E_RNA) where: Base-Base interactions energy: -598.196 where: short stacking energy: -242.876 Base-Backbone interact. energy: -0.284 local terms energy: -261.226412 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: -158.400 (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: 491 Temperature: 1.150000 Total energy: -955.052448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.052448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.252448 (E_RNA) where: Base-Base interactions energy: -560.038 where: short stacking energy: -233.435 Base-Backbone interact. energy: -0.753 local terms energy: -239.461274 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -909.952212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.952212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.352212 (E_RNA) where: Base-Base interactions energy: -500.674 where: short stacking energy: -215.209 Base-Backbone interact. energy: 0.295 local terms energy: -252.972955 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -892.595172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.595172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.595172 (E_RNA) where: Base-Base interactions energy: -509.726 where: short stacking energy: -201.396 Base-Backbone interact. energy: 1.164 local terms energy: -231.033128 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -868.885912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.885912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.285912 (E_RNA) where: Base-Base interactions energy: -486.315 where: short stacking energy: -195.929 Base-Backbone interact. energy: -1.580 local terms energy: -224.390543 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -824.113590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.113590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.313590 (E_RNA) where: Base-Base interactions energy: -468.759 where: short stacking energy: -176.669 Base-Backbone interact. energy: -0.612 local terms energy: -199.942893 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1147.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.493275 (E_RNA) where: Base-Base interactions energy: -704.148 where: short stacking energy: -305.487 Base-Backbone interact. energy: -1.431 local terms energy: -301.913415 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1093.459085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.459085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.059085 (E_RNA) where: Base-Base interactions energy: -643.006 where: short stacking energy: -268.360 Base-Backbone interact. energy: 0.349 local terms energy: -292.401764 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1120.608575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.608575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.808575 (E_RNA) where: Base-Base interactions energy: -683.626 where: short stacking energy: -294.249 Base-Backbone interact. energy: -1.118 local terms energy: -299.064990 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1036.885571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.885571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.485571 (E_RNA) where: Base-Base interactions energy: -616.116 where: short stacking energy: -253.350 Base-Backbone interact. energy: -1.084 local terms energy: -261.285620 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1027.275788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.275788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.475788 (E_RNA) where: Base-Base interactions energy: -621.352 where: short stacking energy: -256.225 Base-Backbone interact. energy: -0.874 local terms energy: -250.250334 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -73.843 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. 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: -946.463626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.463626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.463626 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -219.648 Base-Backbone interact. energy: -1.756 local terms energy: -232.643813 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -910.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.102312 (E_RNA) where: Base-Base interactions energy: -521.098 where: short stacking energy: -201.665 Base-Backbone interact. energy: 0.572 local terms energy: -231.576094 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -896.790254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.790254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.390254 (E_RNA) where: Base-Base interactions energy: -510.877 where: short stacking energy: -201.510 Base-Backbone interact. energy: -1.147 local terms energy: -226.365541 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -896.343078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.343078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.343078 (E_RNA) where: Base-Base interactions energy: -517.790 where: short stacking energy: -201.735 Base-Backbone interact. energy: -0.874 local terms energy: -224.679109 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -813.052806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.052806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.852806 (E_RNA) where: Base-Base interactions energy: -467.646 where: short stacking energy: -176.006 Base-Backbone interact. energy: -1.780 local terms energy: -192.427068 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1143.447339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.447339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.047339 (E_RNA) where: Base-Base interactions energy: -711.302 where: short stacking energy: -297.571 Base-Backbone interact. energy: -0.930 local terms energy: -290.815608 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1116.559896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.559896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.559896 (E_RNA) where: Base-Base interactions energy: -682.499 where: short stacking energy: -283.917 Base-Backbone interact. energy: -0.673 local terms energy: -298.388511 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -82.627 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1060.610644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.610644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.610644 (E_RNA) where: Base-Base interactions energy: -607.268 where: short stacking energy: -258.024 Base-Backbone interact. energy: -2.765 local terms energy: -297.577638 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -44.122 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1023.014186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.014186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.214186 (E_RNA) where: Base-Base interactions energy: -613.494 where: short stacking energy: -272.198 Base-Backbone interact. energy: -0.669 local terms energy: -254.051057 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1013.625024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.625024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.825024 (E_RNA) where: Base-Base interactions energy: -598.985 where: short stacking energy: -250.315 Base-Backbone interact. energy: -2.020 local terms energy: -257.820112 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -154.800 (S_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: 493 Temperature: 1.150000 Total energy: -987.049947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.049947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.649947 (E_RNA) where: Base-Base interactions energy: -573.820 where: short stacking energy: -232.548 Base-Backbone interact. energy: -0.575 local terms energy: -254.255080 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -906.021178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.021178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.221178 (E_RNA) where: Base-Base interactions energy: -523.713 where: short stacking energy: -213.092 Base-Backbone interact. energy: -1.255 local terms energy: -226.253164 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -887.491448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.491448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.691448 (E_RNA) where: Base-Base interactions energy: -500.023 where: short stacking energy: -193.632 Base-Backbone interact. energy: -0.455 local terms energy: -232.213585 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -846.838358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.838358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.038358 (E_RNA) where: Base-Base interactions energy: -470.485 where: short stacking energy: -193.187 Base-Backbone interact. energy: -1.634 local terms energy: -219.919177 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -810.328603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.528603 (E_RNA) where: Base-Base interactions energy: -475.504 where: short stacking energy: -192.030 Base-Backbone interact. energy: -0.844 local terms energy: -179.180811 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: -154.800 (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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1125.980448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.980448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.780448 (E_RNA) where: Base-Base interactions energy: -681.300 where: short stacking energy: -300.575 Base-Backbone interact. energy: -0.540 local terms energy: -301.939891 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -89.032 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1105.755913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.755913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.755913 (E_RNA) where: Base-Base interactions energy: -667.063 where: short stacking energy: -281.982 Base-Backbone interact. energy: -1.045 local terms energy: -302.648334 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -84.366 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1080.166555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.166555 (E_RNA) where: Base-Base interactions energy: -636.553 where: short stacking energy: -274.417 Base-Backbone interact. energy: -1.682 local terms energy: -288.931085 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -78.641 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1047.091631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.091631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.491631 (E_RNA) where: Base-Base interactions energy: -624.576 where: short stacking energy: -267.801 Base-Backbone interact. energy: -0.545 local terms energy: -265.370924 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -999.619049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.619049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.019049 (E_RNA) where: Base-Base interactions energy: -593.908 where: short stacking energy: -247.383 Base-Backbone interact. energy: -1.800 local terms energy: -247.311274 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -949.866583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.866583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.066583 (E_RNA) where: Base-Base interactions energy: -568.773 where: short stacking energy: -229.920 Base-Backbone interact. energy: -0.340 local terms energy: -225.953787 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -56.272 Dist. restrs. and SS energy: -154.800 (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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -917.664722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.664722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.264722 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -212.815 Base-Backbone interact. energy: -0.954 local terms energy: -236.751260 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -158.400 (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: 494 Temperature: 1.250000 Total energy: -900.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.562175 (E_RNA) where: Base-Base interactions energy: -515.073 where: short stacking energy: -212.192 Base-Backbone interact. energy: 0.204 local terms energy: -234.693168 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -873.937011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.937011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.337011 (E_RNA) where: Base-Base interactions energy: -492.139 where: short stacking energy: -188.564 Base-Backbone interact. energy: -0.193 local terms energy: -225.005153 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -827.531378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.531378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.931378 (E_RNA) where: Base-Base interactions energy: -481.117 where: short stacking energy: -202.572 Base-Backbone interact. energy: -0.655 local terms energy: -189.159411 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1142.928383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.928383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.528383 (E_RNA) where: Base-Base interactions energy: -692.540 where: short stacking energy: -298.858 Base-Backbone interact. energy: -1.047 local terms energy: -308.941111 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -83.167 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1109.878912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.878912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.878912 (E_RNA) where: Base-Base interactions energy: -694.718 where: short stacking energy: -301.057 Base-Backbone interact. energy: -0.424 local terms energy: -279.736969 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -82.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1068.347457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.347457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.147457 (E_RNA) where: Base-Base interactions energy: -641.257 where: short stacking energy: -267.478 Base-Backbone interact. energy: -0.817 local terms energy: -275.074034 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: -151.200 (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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1059.773867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.773867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.973867 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -278.317 Base-Backbone interact. energy: -0.448 local terms energy: -272.531484 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -978.168912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.168912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.368912 (E_RNA) where: Base-Base interactions energy: -585.774 where: short stacking energy: -238.766 Base-Backbone interact. energy: 3.069 local terms energy: -240.664110 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -922.729187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.729187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.929187 (E_RNA) where: Base-Base interactions energy: -532.580 where: short stacking energy: -209.843 Base-Backbone interact. energy: 0.948 local terms energy: -236.297476 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: -154.800 (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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -917.309129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.309129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.309129 (E_RNA) where: Base-Base interactions energy: -520.609 where: short stacking energy: -204.342 Base-Backbone interact. energy: 0.213 local terms energy: -243.912698 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -891.212911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.212911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812911 (E_RNA) where: Base-Base interactions energy: -485.877 where: short stacking energy: -194.604 Base-Backbone interact. energy: -0.974 local terms energy: -245.961894 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -862.003297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.003297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.203297 (E_RNA) where: Base-Base interactions energy: -495.258 where: short stacking energy: -200.084 Base-Backbone interact. energy: -2.156 local terms energy: -209.789491 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -838.991351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.991351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.391351 (E_RNA) where: Base-Base interactions energy: -472.005 where: short stacking energy: -179.866 Base-Backbone interact. energy: -0.345 local terms energy: -210.041346 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1140.330142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.330142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.930142 (E_RNA) where: Base-Base interactions energy: -697.992 where: short stacking energy: -297.207 Base-Backbone interact. energy: -0.912 local terms energy: -301.025737 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1117.973371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.173371 (E_RNA) where: Base-Base interactions energy: -677.106 where: short stacking energy: -288.176 Base-Backbone interact. energy: -3.816 local terms energy: -300.250965 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -83.839 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1087.718201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.718201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.118201 (E_RNA) where: Base-Base interactions energy: -645.769 where: short stacking energy: -271.156 Base-Backbone interact. energy: 1.032 local terms energy: -286.381268 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -78.546 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1056.337243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.337243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.737243 (E_RNA) where: Base-Base interactions energy: -639.422 where: short stacking energy: -279.956 Base-Backbone interact. energy: 0.589 local terms energy: -260.903735 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -76.313 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -972.312781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.312781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.912781 (E_RNA) where: Base-Base interactions energy: -561.384 where: short stacking energy: -225.562 Base-Backbone interact. energy: -0.911 local terms energy: -251.616936 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: -158.400 (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: 496 Temperature: 1.150000 Total energy: -963.460580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.460580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.660580 (E_RNA) where: Base-Base interactions energy: -566.795 where: short stacking energy: -237.257 Base-Backbone interact. energy: -0.560 local terms energy: -241.305815 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: -154.800 (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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -904.442159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.442159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.042159 (E_RNA) where: Base-Base interactions energy: -511.353 where: short stacking energy: -211.120 Base-Backbone interact. energy: -0.688 local terms energy: -234.001013 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -946.474632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.474632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.474632 (E_RNA) where: Base-Base interactions energy: -554.957 where: short stacking energy: -233.305 Base-Backbone interact. energy: -1.781 local terms energy: -236.736214 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -894.010785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.010785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.810785 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -212.797 Base-Backbone interact. energy: -2.357 local terms energy: -217.809283 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -847.238845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.238845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.638845 (E_RNA) where: Base-Base interactions energy: -493.423 where: short stacking energy: -194.689 Base-Backbone interact. energy: -1.179 local terms energy: -196.036077 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1138.007938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.007938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.807938 (E_RNA) where: Base-Base interactions energy: -697.540 where: short stacking energy: -297.334 Base-Backbone interact. energy: -0.250 local terms energy: -298.017452 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -89.669 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1079.429319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.429319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.229319 (E_RNA) where: Base-Base interactions energy: -659.409 where: short stacking energy: -284.660 Base-Backbone interact. energy: -0.163 local terms energy: -286.657533 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1087.734843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.734843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.134843 (E_RNA) where: Base-Base interactions energy: -644.465 where: short stacking energy: -270.164 Base-Backbone interact. energy: -0.416 local terms energy: -286.254675 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1052.290069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.290069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.690069 (E_RNA) where: Base-Base interactions energy: -618.820 where: short stacking energy: -259.621 Base-Backbone interact. energy: 0.476 local terms energy: -277.346062 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -991.076493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.476493 (E_RNA) where: Base-Base interactions energy: -589.200 where: short stacking energy: -245.001 Base-Backbone interact. energy: -1.154 local terms energy: -244.122375 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -974.066147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.066147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.466147 (E_RNA) where: Base-Base interactions energy: -564.583 where: short stacking energy: -236.689 Base-Backbone interact. energy: -1.233 local terms energy: -251.650610 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: -156.600 (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: 497 Temperature: 1.200000 Total energy: -889.419306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.419306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.019306 (E_RNA) where: Base-Base interactions energy: -509.371 where: short stacking energy: -215.636 Base-Backbone interact. energy: 0.088 local terms energy: -221.736594 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -924.380988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.380988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.980988 (E_RNA) where: Base-Base interactions energy: -535.806 where: short stacking energy: -215.445 Base-Backbone interact. energy: -3.823 local terms energy: -226.351961 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -880.404331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.404331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.804331 (E_RNA) where: Base-Base interactions energy: -497.541 where: short stacking energy: -197.653 Base-Backbone interact. energy: 0.045 local terms energy: -226.308951 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: -156.600 (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: 497 Temperature: 1.350000 Total energy: -828.166178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.166178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.166178 (E_RNA) where: Base-Base interactions energy: -457.330 where: short stacking energy: -187.199 Base-Backbone interact. energy: -2.048 local terms energy: -215.788478 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1135.361066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.361066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.961066 (E_RNA) where: Base-Base interactions energy: -693.200 where: short stacking energy: -292.259 Base-Backbone interact. energy: -1.429 local terms energy: -300.332510 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -85.356 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1081.954411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.954411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.154411 (E_RNA) where: Base-Base interactions energy: -649.945 where: short stacking energy: -271.922 Base-Backbone interact. energy: -0.722 local terms energy: -294.486973 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1071.464097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.464097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.864097 (E_RNA) where: Base-Base interactions energy: -625.856 where: short stacking energy: -267.527 Base-Backbone interact. energy: -1.226 local terms energy: -287.781986 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1055.440561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.440561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.840561 (E_RNA) where: Base-Base interactions energy: -633.980 where: short stacking energy: -262.699 Base-Backbone interact. energy: -1.031 local terms energy: -263.829597 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: -156.600 (S_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: 498 Temperature: 1.100000 Total energy: -972.192290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.792290 (E_RNA) where: Base-Base interactions energy: -559.410 where: short stacking energy: -239.231 Base-Backbone interact. energy: -0.331 local terms energy: -254.051668 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -978.279790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.279790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.479790 (E_RNA) where: Base-Base interactions energy: -565.262 where: short stacking energy: -229.944 Base-Backbone interact. energy: 0.442 local terms energy: -258.659471 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: -154.800 (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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -950.065842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.065842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.465842 (E_RNA) where: Base-Base interactions energy: -552.691 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.774 local terms energy: -240.000073 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -894.790794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.790794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.190794 (E_RNA) where: Base-Base interactions energy: -519.509 where: short stacking energy: -203.593 Base-Backbone interact. energy: -0.961 local terms energy: -217.720225 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -809.332331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.332331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.732331 (E_RNA) where: Base-Base interactions energy: -467.512 where: short stacking energy: -185.622 Base-Backbone interact. energy: 6.183 local terms energy: -191.403489 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -845.287441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.287441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.687441 (E_RNA) where: Base-Base interactions energy: -477.390 where: short stacking energy: -198.541 Base-Backbone interact. energy: 0.677 local terms energy: -211.973899 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1146.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.580854 (E_RNA) where: Base-Base interactions energy: -715.230 where: short stacking energy: -299.829 Base-Backbone interact. energy: -0.040 local terms energy: -292.310689 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -84.807 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1093.756599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.756599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.956599 (E_RNA) where: Base-Base interactions energy: -628.966 where: short stacking energy: -272.582 Base-Backbone interact. energy: -1.784 local terms energy: -308.206627 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -82.085 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1062.813313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.813313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.813313 (E_RNA) where: Base-Base interactions energy: -642.291 where: short stacking energy: -282.244 Base-Backbone interact. energy: -0.218 local terms energy: -285.304558 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -80.463 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1038.558215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.558215 (E_RNA) where: Base-Base interactions energy: -637.421 where: short stacking energy: -262.746 Base-Backbone interact. energy: 2.169 local terms energy: -250.305665 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -927.118469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.518469 (E_RNA) where: Base-Base interactions energy: -538.935 where: short stacking energy: -224.523 Base-Backbone interact. energy: -0.770 local terms energy: -230.813853 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -946.942635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.942635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.342635 (E_RNA) where: Base-Base interactions energy: -554.935 where: short stacking energy: -226.304 Base-Backbone interact. energy: -0.458 local terms energy: -234.949806 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -59.806 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -952.001434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.001434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.601434 (E_RNA) where: Base-Base interactions energy: -575.629 where: short stacking energy: -221.618 Base-Backbone interact. energy: 0.923 local terms energy: -218.895375 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -868.796232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.796232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.396232 (E_RNA) where: Base-Base interactions energy: -495.404 where: short stacking energy: -205.311 Base-Backbone interact. energy: -0.610 local terms energy: -214.382697 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -858.594612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.594612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.994612 (E_RNA) where: Base-Base interactions energy: -505.253 where: short stacking energy: -203.355 Base-Backbone interact. energy: -1.407 local terms energy: -195.334815 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: -156.600 (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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -840.399162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.399162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.999162 (E_RNA) where: Base-Base interactions energy: -473.750 where: short stacking energy: -188.943 Base-Backbone interact. energy: 0.750 local terms energy: -208.999371 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1154.901871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.901871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.701871 (E_RNA) where: Base-Base interactions energy: -715.238 where: short stacking energy: -306.851 Base-Backbone interact. energy: -0.008 local terms energy: -297.455732 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -86.586 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1083.785408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.785408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.985408 (E_RNA) where: Base-Base interactions energy: -645.230 where: short stacking energy: -278.454 Base-Backbone interact. energy: -1.973 local terms energy: -281.782631 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1090.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.307891 (E_RNA) where: Base-Base interactions energy: -665.568 where: short stacking energy: -290.087 Base-Backbone interact. energy: -1.414 local terms energy: -286.325983 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1048.029456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.029456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.829456 (E_RNA) where: Base-Base interactions energy: -614.923 where: short stacking energy: -257.757 Base-Backbone interact. energy: -1.798 local terms energy: -280.108570 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: -151.200 (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: 500 Temperature: 1.100000 Total energy: -955.909075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.909075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.309075 (E_RNA) where: Base-Base interactions energy: -542.386 where: short stacking energy: -242.534 Base-Backbone interact. energy: -0.505 local terms energy: -256.417895 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -921.289834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.289834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.689834 (E_RNA) where: Base-Base interactions energy: -557.612 where: short stacking energy: -228.884 Base-Backbone interact. energy: -1.228 local terms energy: -205.849790 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: -156.600 (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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -932.340154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.340154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.540154 (E_RNA) where: Base-Base interactions energy: -543.956 where: short stacking energy: -210.823 Base-Backbone interact. energy: 0.088 local terms energy: -233.672254 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -879.053253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.053253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.453253 (E_RNA) where: Base-Base interactions energy: -513.432 where: short stacking energy: -204.634 Base-Backbone interact. energy: 0.119 local terms energy: -209.141051 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: -156.600 (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: 500 Temperature: 1.300000 Total energy: -852.941620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.941620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.941620 (E_RNA) where: Base-Base interactions energy: -495.580 where: short stacking energy: -221.023 Base-Backbone interact. energy: 0.594 local terms energy: -204.955581 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -836.542323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.542323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.542323 (E_RNA) where: Base-Base interactions energy: -468.155 where: short stacking energy: -177.746 Base-Backbone interact. energy: -2.984 local terms energy: -212.403556 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1134.853405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.853405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.253405 (E_RNA) where: Base-Base interactions energy: -699.838 where: short stacking energy: -302.391 Base-Backbone interact. energy: -0.924 local terms energy: -295.491912 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1105.623095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.823095 (E_RNA) where: Base-Base interactions energy: -670.599 where: short stacking energy: -282.133 Base-Backbone interact. energy: -1.097 local terms energy: -297.127187 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -83.733 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1077.701956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.701956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.101956 (E_RNA) where: Base-Base interactions energy: -640.512 where: short stacking energy: -270.896 Base-Backbone interact. energy: 0.237 local terms energy: -280.827312 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1051.263364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.263364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.663364 (E_RNA) where: Base-Base interactions energy: -612.208 where: short stacking energy: -270.192 Base-Backbone interact. energy: -1.314 local terms energy: -281.141869 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: -156.600 (S_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: 501 Temperature: 1.100000 Total energy: -971.245040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.245040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.645040 (E_RNA) where: Base-Base interactions energy: -580.822 where: short stacking energy: -245.448 Base-Backbone interact. energy: -0.644 local terms energy: -233.179198 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -938.985087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.985087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.385087 (E_RNA) where: Base-Base interactions energy: -538.877 where: short stacking energy: -217.880 Base-Backbone interact. energy: -0.792 local terms energy: -242.716267 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -916.458089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.458089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.058089 (E_RNA) where: Base-Base interactions energy: -529.170 where: short stacking energy: -198.485 Base-Backbone interact. energy: -1.164 local terms energy: -227.724598 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: -158.400 (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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -910.995402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.995402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.995402 (E_RNA) where: Base-Base interactions energy: -526.868 where: short stacking energy: -224.231 Base-Backbone interact. energy: -0.304 local terms energy: -230.823742 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -837.668793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.668793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.068793 (E_RNA) where: Base-Base interactions energy: -486.318 where: short stacking energy: -182.617 Base-Backbone interact. energy: -1.273 local terms energy: -193.478061 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -156.600 (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: 501 Temperature: 1.350000 Total energy: -871.733533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.933533 (E_RNA) where: Base-Base interactions energy: -505.881 where: short stacking energy: -202.745 Base-Backbone interact. energy: -1.777 local terms energy: -209.275106 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 35082287 moves confirmed later: 37687353 all moves confirmed: 72769640 percent of confirmed moves: 9.096205 current total energy: -1068.614347 recalc. total energy: -1068.614347 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 37381455 moves confirmed later: 40620065 all moves confirmed: 78001520 percent of confirmed moves: 9.750190 current total energy: -997.207344 recalc. total energy: -997.207344 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44668214 moves confirmed later: 50208694 all moves confirmed: 94876908 percent of confirmed moves: 11.859614 current total energy: -997.361003 recalc. total energy: -997.361003 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47876259 moves confirmed later: 54360111 all moves confirmed: 102236370 percent of confirmed moves: 12.779546 current total energy: -1017.408450 recalc. total energy: -1017.408450 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 51187698 moves confirmed later: 58841877 all moves confirmed: 110029575 percent of confirmed moves: 13.753697 current total energy: -912.571067 recalc. total energy: -912.571067 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 47782654 moves confirmed later: 54412522 all moves confirmed: 102195176 percent of confirmed moves: 12.774397 current total energy: -921.801605 recalc. total energy: -921.801605 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 47009079 moves confirmed later: 53195078 all moves confirmed: 100204157 percent of confirmed moves: 12.525520 current total energy: -822.409052 recalc. total energy: -822.409052 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 48324627 moves confirmed later: 55215080 all moves confirmed: 103539707 percent of confirmed moves: 12.942463 current total energy: -810.342462 recalc. total energy: -810.342462 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 48301039 moves confirmed later: 55103502 all moves confirmed: 103404541 percent of confirmed moves: 12.925568 current total energy: -769.957642 recalc. total energy: -769.957642 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 53121980 moves confirmed later: 61701147 all moves confirmed: 114823127 percent of confirmed moves: 14.352891 current total energy: -747.676987 recalc. total energy: -747.676987 out arg RESULTS//1/vhl_os3-58c7bd2e_01 Time of doing 8000000 iterations: 11343.682 seconds